4'-((4-Chlorophenyl)sulfonyl)-[1,1'-biphenyl]-4-ol

Introduction

CAS No. :	30809-75-7	MDL No. :	MFCD30543160
Formula :	C18H13ClO3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MSMJUFPVLFLUKC-UHFFFAOYSA-N
M.W :	344.81	Pubchem ID :	10450227
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	90.85
TPSA :	62.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	4.62
Log Po/w (WLOGP) :	5.63
Log Po/w (MLOGP) :	4.26
Log Po/w (SILICOS-IT) :	4.02
Consensus Log Po/w :	4.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.27
Solubility :	0.00185 mg/ml ; 0.00000538 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.66
Solubility :	0.000749 mg/ml ; 0.00000217 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.36
Solubility :	0.000015 mg/ml ; 0.0000000436 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

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

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