5-Amino-1-(4-bromophenyl)-1H-pyrazole-4-carbonitrile

Introduction

CAS No. :	5334-28-1	MDL No. :	MFCD00128292
Formula :	C10H7BrN4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VWTGKVYPKFTDSL-UHFFFAOYSA-N
M.W :	263.09	Pubchem ID :	219733
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.38
TPSA :	67.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	2.51
Log Po/w (WLOGP) :	2.1
Log Po/w (MLOGP) :	1.6
Log Po/w (SILICOS-IT) :	1.4
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.53
Solubility :	0.0778 mg/ml ; 0.000296 mol/l
Class :	Soluble
Log S (Ali) :	-3.58
Solubility :	0.0698 mg/ml ; 0.000265 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.51
Solubility :	0.0815 mg/ml ; 0.00031 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.99

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

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