3-Fluoro-4'-(methylsulfonyl)-[1,1'-biphenyl]-4-ol

Introduction

CAS No. :	1032825-01-6	MDL No. :	MFCD18313997
Formula :	C13H11FO3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HDVYXZFEAKBBBP-UHFFFAOYSA-N
M.W :	266.29	Pubchem ID :	53219674
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.95
TPSA :	62.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	2.53
Log Po/w (WLOGP) :	4.1
Log Po/w (MLOGP) :	2.86
Log Po/w (SILICOS-IT) :	2.71
Consensus Log Po/w :	2.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.45
Solubility :	0.0953 mg/ml ; 0.000358 mol/l
Class :	Soluble
Log S (Ali) :	-3.49
Solubility :	0.0853 mg/ml ; 0.00032 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.93
Solubility :	0.00311 mg/ml ; 0.0000117 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.96

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H319	Packing Group:
GHS Pictogram:

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