7-Aminopyrazolo[1,5-a]pyrimidine-6-carbonitrile

Introduction

CAS No. :	89975-57-5	MDL No. :	MFCD00104599
Formula :	C7H5N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XBKLUCYMMSKAEI-UHFFFAOYSA-N
M.W :	159.15	Pubchem ID :	2807616
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 :	42.11
TPSA :	80.0 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) :	-7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.82
Log Po/w (XLOGP3) :	0.25
Log Po/w (WLOGP) :	0.19
Log Po/w (MLOGP) :	-0.17
Log Po/w (SILICOS-IT) :	-0.32
Consensus Log Po/w :	0.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.54
Solubility :	4.6 mg/ml ; 0.0289 mol/l
Class :	Very soluble
Log S (Ali) :	-1.49
Solubility :	5.14 mg/ml ; 0.0323 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.43
Solubility :	5.94 mg/ml ; 0.0373 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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