3,4,5-Trimethylpyridin-2-amine

Introduction

CAS No. :	875462-77-4	MDL No. :	MFCD23143959
Formula :	C8H12N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SJVSGHLEQDJCTR-UHFFFAOYSA-N
M.W :	136.19	Pubchem ID :	57674668
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.54
TPSA :	38.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	1.6
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	1.23
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	1.61

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	0.995 mg/ml ; 0.0073 mol/l
Class :	Soluble
Log S (Ali) :	-2.03
Solubility :	1.28 mg/ml ; 0.00936 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.8
Solubility :	0.218 mg/ml ; 0.0016 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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