5-Amino-1-(p-tolyl)-1H-pyrazole-4-carbonitrile

Introduction

CAS No. :	103646-82-8	MDL No. :	MFCD00052944
Formula :	C11H10N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MJQOLPWOOIMZDA-UHFFFAOYSA-N
M.W :	198.22	Pubchem ID :	2800424
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.09
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.65
TPSA :	67.63 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) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	1.64
Log Po/w (MLOGP) :	1.19
Log Po/w (SILICOS-IT) :	1.2
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.239 mg/ml ; 0.0012 mol/l
Class :	Soluble
Log S (Ali) :	-3.23
Solubility :	0.116 mg/ml ; 0.000584 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.05
Solubility :	0.178 mg/ml ; 0.000899 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

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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