(4-Methylpyridin-3-yl)methanamine

Introduction

CAS No. :	1443-42-1	MDL No. :	MFCD06213859
Formula :	C7H10N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VLIQJGACTLGWCQ-UHFFFAOYSA-N
M.W :	122.17	Pubchem ID :	12216557
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.88
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) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.27
Log Po/w (XLOGP3) :	0.07
Log Po/w (WLOGP) :	0.7
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	1.41
Consensus Log Po/w :	0.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.07
Solubility :	10.4 mg/ml ; 0.0853 mol/l
Class :	Very soluble
Log S (Ali) :	-0.44
Solubility :	44.3 mg/ml ; 0.362 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.41
Solubility :	0.474 mg/ml ; 0.00388 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.16

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338	UN#:	2735
Hazard Statements:	H302+H332-H315-H318	Packing Group:	Ⅲ
GHS Pictogram:

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