2-Amino-5-chloronicotinonitrile

Introduction

CAS No. :	869557-28-8	MDL No. :	MFCD16878647
Formula :	C6H4ClN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JSZKOYSPRIPDDF-UHFFFAOYSA-N
M.W :	153.57	Pubchem ID :	64982512
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.37
TPSA :	62.7 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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	1.4
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	0.19
Log Po/w (SILICOS-IT) :	1.25
Consensus Log Po/w :	1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.12
Solubility :	1.17 mg/ml ; 0.00762 mol/l
Class :	Soluble
Log S (Ali) :	-2.32
Solubility :	0.734 mg/ml ; 0.00478 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.35
Solubility :	0.683 mg/ml ; 0.00445 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

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

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