3-Methylpyridin-4-amine

Introduction

CAS No. :	1990-90-5	MDL No. :	MFCD01704431
Formula :	C6H8N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VGJLGPCXUGIXRQ-UHFFFAOYSA-N
M.W :	108.14	Pubchem ID :	74811
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.61
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) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	0.54
Log Po/w (WLOGP) :	0.98
Log Po/w (MLOGP) :	0.13
Log Po/w (SILICOS-IT) :	1.14
Consensus Log Po/w :	0.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.41
Solubility :	4.25 mg/ml ; 0.0393 mol/l
Class :	Very soluble
Log S (Ali) :	-0.93
Solubility :	12.7 mg/ml ; 0.118 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.99
Solubility :	1.11 mg/ml ; 0.0103 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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