(6-Chloropyridin-3-yl)methanamine

Introduction

CAS No. :	97004-04-1	MDL No. :	MFCD00673153
Formula :	C6H7ClN2	Boiling Point :	No data available
Linear Structure Formula :	NH2CH2C5H3NCl	InChI Key :	XPARFBOWIYMLMY-UHFFFAOYSA-N
M.W :	142.59	Pubchem ID :	7020927
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) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	0.67
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	1.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.57
Solubility :	3.81 mg/ml ; 0.0267 mol/l
Class :	Very soluble
Log S (Ali) :	-1.06
Solubility :	12.3 mg/ml ; 0.0864 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 :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Signal Word:	Danger	Class:	9
Precautionary Statements:	P264-P273-P280-P280-P337+P313-P391	UN#:	3077
Hazard Statements:	H315-H318-H410	Packing Group:	Ⅲ
GHS Pictogram:

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