N-(5-(5-Cyanothiophen-2-yl)-2-methylphenyl)-4-methylbenzenesulfonamide

Introduction

CAS No. :	1233948-35-0	MDL No. :	MFCD25976813
Formula :	C19H16N2O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GRYXROIHHXHFND-UHFFFAOYSA-N
M.W :	368.47	Pubchem ID :	46847888
Synonyms :		Chemical Name :	N-(5-(5-Cyanothiophen-2-yl)-2-methylphenyl)-4-methylbenzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.11
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	101.52
TPSA :	106.58 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.14
Log Po/w (XLOGP3) :	4.57
Log Po/w (WLOGP) :	5.59
Log Po/w (MLOGP) :	2.44
Log Po/w (SILICOS-IT) :	4.77
Consensus Log Po/w :	4.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.24
Solubility :	0.00211 mg/ml ; 0.00000572 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.53
Solubility :	0.000108 mg/ml ; 0.000000294 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.49
Solubility :	0.0000121 mg/ml ; 0.0000000327 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.23

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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