2-Chloropyridin-3-amine

Introduction

CAS No. :	6298-19-7	MDL No. :	MFCD00006238
Formula :	C5H5ClN2	Boiling Point :	-
Linear Structure Formula :	C5H3NCl(NH2)	InChI Key :	MEQBJJUWDCYIAB-UHFFFAOYSA-N
M.W :	128.56	Pubchem ID :	80528
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.65
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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	0.8
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	0.4
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.7
Solubility :	2.59 mg/ml ; 0.0201 mol/l
Class :	Very soluble
Log S (Ali) :	-1.2
Solubility :	8.14 mg/ml ; 0.0633 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.24
Solubility :	0.735 mg/ml ; 0.00571 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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