Per-compound provenance: structure, identifiers, taxonomy, license tier, ChemBERTa-similar neighbors, ADMET predictions, and external cross-references.

5-Ethyl-2-methylpyridine

Synonyms: No synonyms reported

THEO_0000008 plant CC BY-NC 4.0

Structure

SMILES	CCc1ccc(C)nc1
InChIKey	NTSLROIKFLNUIJ-UHFFFAOYSA-N

Properties

Exact mass	121.09
LogP	1.95
TPSA	12.9
HBA	1.0
HBD	0.0
Rings	1.0
Rotatable bonds	1.0

Provenance

Primary source	COCONUT
Also found in	COCONUT IMPPAT LOTUS
Attested species	Arctostaphylos uva-ursi; Camellia sinensis; Mentha piperita; Phaseolus vulgaris
Geographic regions	East Asia, Europe, Latin America, North America, Russia/CIS, South Asia, Southeast Asia
References	10.1021/JF60199A053 10.1021/JF60201A032 10.1271/BBB1961.47.2307 10.3390/MOLECULES15096168 (+1 more, show all)
License	CC BY-NC 4.0
License provenance	Resolved via most-restrictive-wins across 3 attesting sources. COCONUT: CC BY 4.0 IMPPAT: CC BY-NC 4.0 LOTUS: CC BY 4.0

Taxonomic classification

Kingdom	plant (resolved)
Phylum	Streptophyta (resolved)
Class	Magnoliopsida (resolved)
Order	Ericales (resolved)
Family	Ericaceae (resolved)
Genus	Arctostaphylos (resolved)
Attested genera	Arctostaphylos, Phaseolus, Mentha, Camellia
Attested families	Ericaceae, Theaceae, Lamiaceae, Fabaceae
Native to (continents)	Asia-temperate, Europe, Northern america, Asia-tropical, Southern america (WCVP)
Native to (regions)	Eastern Canada, Eastern Europe, Middle Europe, Mongolia, North-Central U.S.A., Northeastern U.S.A., Northern Europe, Northwestern U.S.A., Russian Far East, Siberia, South-Central U.S.A., Southeastern Europe, Southeastern U.S.A., Southwestern Europe, Southwestern U.S.A., Subarctic America, Western Canada, China, Indian Subcontinent, Indo-China, Central America, Mexico, Northern South America, Southern South America, Western South America (WCVP TDWG level 2)

Chemical classification

Pyridine alkaloids Curated

Nicotinic acid alkaloids → Alkaloids

Chemical class (see Help for how classes are assigned)

NPClassifier class	Pyridine alkaloids
NPClassifier superclass	Nicotinic acid alkaloids
NPClassifier pathway	Alkaloids
ClassyFire superclass	Organoheterocyclic compounds
Inferred class	—

NPClassifier hierarchy

Pyridine alkaloids → Nicotinic acid alkaloids → Alkaloids

Stereoisomer family overview

2 family members; click any structure to navigate.

Label font | Subfigure size | SVG PDF PNG

InChIKey family (full 27-character InChIKey)

2 compounds in the corpus share the connectivity prefix NTSLROIKFLNUIJ. They are partitioned below by the type of variation: true stereoisomers, stereo-unspecified entries, and protonation/charge variants.

Compound	InChIKey (stereo / proton)	Source	License
Reference compound
THEO_0000008 (this compound)	NTSLROIKFLNUIJ-UHFFFAOYSA-N	COCONUT	CC BY-NC 4.0
Protonation and charge states (1 entry with a different charge state)
THEO_0000009	NTSLROIKFLNUIJ-UHFFFAOYSA-O	COCONUT	CC BY 4.0

ADMET Predictions (ADMET-AI)

Lipinski	4.0000
QED	0.5531
stereo_centers	0.0000
PAINS_alert	0.0000
BRENK_alert	0.0000
NIH_alert	0.0000
AMES	0.1241
BBB_Martins	0.9898
Bioavailability_Ma	0.9675
CYP1A2_Veith	0.6535
CYP2C19_Veith	0.2113
CYP2C9_Substrate_CarbonMangels	0.1480
CYP2C9_Veith	0.0076
CYP2D6_Substrate_CarbonMangels	0.2788
CYP2D6_Veith	0.0189
CYP3A4_Substrate_CarbonMangels	0.3099
CYP3A4_Veith	0.0088
Carcinogens_Lagunin	0.0648
ClinTox	0.0172
DILI	0.2382
HIA_Hou	1.0000
NR_AR_LBD	0.0005
NR_AR	0.0075
NR_AhR	0.0120
NR_Aromatase	0.0043
NR_ER_LBD	0.0013
NR_ER	0.0285
NR_PPAR_gamma	0.0004
PAMPA_NCATS	0.9905
Pgp_Broccatelli	0.0023
SR_ARE	0.0064
SR_ATAD5	0.0008
SR_HSE	0.0038
SR_MMP	0.0020
SR_p53	0.0004
Skin_Reaction	0.5769
hERG	0.0821
Caco2_Wang	-4.1833
Clearance_Hepatocyte_AZ	93.5823
Clearance_Microsome_AZ	38.9008
Half_Life_Obach	7.5263
HydrationFreeEnergy_FreeSolv	-4.0331
LD50_Zhu	1.9620
Lipophilicity_AstraZeneca	1.4116
PPBR_AZ	43.6118
Solubility_AqSolDB	-0.8054
VDss_Lombardo	1.8668

Show all ADMET

External links

Google PubChem COCONUT JSON ADMET