5-Amino-1-(4-Aminophenyl)-3-methylpyrazole-4-carbonitrile

Introduction

CAS No. :	1373232-87-1	MDL No. :	MFCD22192413
Formula :	C11H11N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SXRYFUOIGCZPAO-UHFFFAOYSA-N
M.W :	213.24	Pubchem ID :	74889134
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.09
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.05
TPSA :	93.65 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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	1.23
Log Po/w (MLOGP) :	0.63
Log Po/w (SILICOS-IT) :	0.47
Consensus Log Po/w :	1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.576 mg/ml ; 0.0027 mol/l
Class :	Soluble
Log S (Ali) :	-3.11
Solubility :	0.167 mg/ml ; 0.000784 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.435 mg/ml ; 0.00204 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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