4-(5-(4-Methoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonamide

Introduction

CAS No. :	71203-35-5	MDL No. :	MFCD05987165
Formula :	C22H21N3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QBNZBMVRFYREHK-UHFFFAOYSA-N
M.W :	407.49	Pubchem ID :	2950007
Synonyms :	CID-2950007	Chemical Name :	4-(5-(4-Methoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.14
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	119.75
TPSA :	93.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	3.56
Log Po/w (WLOGP) :	3.69
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	3.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.74
Solubility :	0.00744 mg/ml ; 0.0000183 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.21
Solubility :	0.00253 mg/ml ; 0.00000622 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.01
Solubility :	0.0000398 mg/ml ; 0.0000000977 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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