6-Isopropyl-7-oxo-5-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

Introduction

CAS No. :	1628208-23-0	MDL No. :	MFCD29921343
Formula :	C16H14N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VGXRQCOVGLGFIM-UHFFFAOYSA-N
M.W :	278.31	Pubchem ID :	78426698
Synonyms :		Chemical Name :	6-Isopropyl-7-oxo-5-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.19
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	80.54
TPSA :	73.95 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	2.8
Log Po/w (WLOGP) :	2.68
Log Po/w (MLOGP) :	2.23
Log Po/w (SILICOS-IT) :	3.07
Consensus Log Po/w :	2.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.73
Solubility :	0.0523 mg/ml ; 0.000188 mol/l
Class :	Soluble
Log S (Ali) :	-4.01
Solubility :	0.0272 mg/ml ; 0.0000978 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.04
Solubility :	0.00251 mg/ml ; 0.00000902 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.74

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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