1224288-95-2 5-Oxo-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

Introduction

CAS No. :	1224288-95-2	MDL No. :	MFCD22682804
Formula :	C7H4N4O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XRHFRTVUQRUCPE-UHFFFAOYSA-N
M.W :	160.13	Pubchem ID :	136249061
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 :	1.0
Molar Refractivity :	40.53
TPSA :	73.95 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.96
Log Po/w (XLOGP3) :	-0.56
Log Po/w (WLOGP) :	-0.11
Log Po/w (MLOGP) :	-0.52
Log Po/w (SILICOS-IT) :	0.54
Consensus Log Po/w :	0.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.04
Solubility :	14.8 mg/ml ; 0.0923 mol/l
Class :	Very soluble
Log S (Ali) :	-0.52
Solubility :	48.0 mg/ml ; 0.3 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.7
Solubility :	3.23 mg/ml ; 0.0202 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

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

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