3-(Aminomethyl)-5-chloropyridine

Introduction

CAS No. :	138402-36-5	MDL No. :	MFCD11100748
Formula :	C6H7ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PYJXHOFNDOAAPO-UHFFFAOYSA-N
M.W :	142.59	Pubchem ID :	45079899
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.92
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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	0.34
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	0.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.37
Solubility :	6.14 mg/ml ; 0.0431 mol/l
Class :	Very soluble
Log S (Ali) :	-0.72
Solubility :	27.1 mg/ml ; 0.19 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.66
Solubility :	0.311 mg/ml ; 0.00218 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.45

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1760
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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