4-((4-Chlorophenyl)sulfonyl)aniline

Introduction

CAS No. :	7146-68-1	MDL No. :	MFCD00025350
Formula :	C12H10ClNO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RWIUBJDOESNTFZ-UHFFFAOYSA-N
M.W :	267.73	Pubchem ID :	229818
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.79
TPSA :	68.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	2.57
Log Po/w (WLOGP) :	3.84
Log Po/w (MLOGP) :	3.0
Log Po/w (SILICOS-IT) :	2.2
Consensus Log Po/w :	2.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.51
Solubility :	0.0829 mg/ml ; 0.000309 mol/l
Class :	Soluble
Log S (Ali) :	-3.66
Solubility :	0.0589 mg/ml ; 0.00022 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.1
Solubility :	0.00214 mg/ml ; 0.00000798 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.01

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

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