4-((4-Isopropoxyphenyl)sulfonyl)phenol

Introduction

CAS No. :	95235-30-6	MDL No. :	MFCD01861244
Formula :	C15H16O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZTILAOCGFRDHBH-UHFFFAOYSA-N
M.W :	292.35	Pubchem ID :	9904141
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	76.51
TPSA :	71.98 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 :	Yes
Log Kp (skin permeation) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	3.02
Log Po/w (WLOGP) :	4.09
Log Po/w (MLOGP) :	2.66
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	2.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.74
Solubility :	0.0538 mg/ml ; 0.000184 mol/l
Class :	Soluble
Log S (Ali) :	-4.2
Solubility :	0.0186 mg/ml ; 0.0000636 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.82
Solubility :	0.00442 mg/ml ; 0.0000151 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.14

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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