5-Amino-1-(4-(methylsulfonyl)phenyl)-1H-pyrazole-4-carbonitrile

Introduction

CAS No. :	106368-32-5	MDL No. :	MFCD00128344
Formula :	C11H10N4O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KZDIEUIKKWXKDQ-UHFFFAOYSA-N
M.W :	262.29	Pubchem ID :	21792504
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.09
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.78
TPSA :	110.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	1.05
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	0.47
Log Po/w (SILICOS-IT) :	0.03
Consensus Log Po/w :	0.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.935 mg/ml ; 0.00357 mol/l
Class :	Soluble
Log S (Ali) :	-2.95
Solubility :	0.292 mg/ml ; 0.00111 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.97
Solubility :	0.281 mg/ml ; 0.00107 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.24

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

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