7-Chloropyrazolo[1,5-a]pyrimidine-3-carbonitrile

Introduction

CAS No. :	1159982-97-4	MDL No. :	MFCD11109843
Formula :	C7H3ClN4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XXUKSBBIJKPEOT-UHFFFAOYSA-N
M.W :	178.58	Pubchem ID :	49761484
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.71
TPSA :	53.98 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	0.58
Log Po/w (SILICOS-IT) :	1.03
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) :	-2.14
Solubility :	1.3 mg/ml ; 0.00727 mol/l
Class :	Soluble
Log S (Ali) :	-1.73
Solubility :	3.3 mg/ml ; 0.0185 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.41
Solubility :	0.69 mg/ml ; 0.00386 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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