2-(5-Chloropyrimidin-4-yl)acetonitrile

Introduction

CAS No. :	1261737-95-4	MDL No. :	MFCD18415907
Formula :	C6H4ClN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HSXNXCMGGODPSW-UHFFFAOYSA-N
M.W :	153.57	Pubchem ID :	71628810
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.56
TPSA :	49.57 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) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	0.52
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	-0.08
Log Po/w (SILICOS-IT) :	1.8
Consensus Log Po/w :	0.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.5
Solubility :	4.88 mg/ml ; 0.0318 mol/l
Class :	Very soluble
Log S (Ali) :	-1.13
Solubility :	11.3 mg/ml ; 0.0738 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.74
Solubility :	0.278 mg/ml ; 0.00181 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302+H312+H332	Packing Group:
GHS Pictogram:

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