3,5-Dichloro-2-hydroxy-N-(4-methoxy-[1,1'-biphenyl]-3-yl)benzenesulfonamide

Introduction

CAS No. :	943962-47-8	MDL No. :	MFCD25976797
Formula :	C19H15Cl2NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SIIPNDKXZOTLEA-UHFFFAOYSA-N
M.W :	424.30	Pubchem ID :	16747776
Synonyms :		Chemical Name :	3,5-Dichloro-2-hydroxy-N-(4-methoxy-[1,1'-biphenyl]-3-yl)benzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.05
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	107.53
TPSA :	84.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	5.49
Log Po/w (WLOGP) :	6.07
Log Po/w (MLOGP) :	3.56
Log Po/w (SILICOS-IT) :	3.93
Consensus Log Po/w :	4.35

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.09
Solubility :	0.000343 mg/ml ; 0.000000808 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.01
Solubility :	0.0000412 mg/ml ; 0.0000000972 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.09
Solubility :	0.00000343 mg/ml ; 0.0000000081 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.07

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

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