2-(4-Hydroxyphenyl)benzo[b]thiophen-6-ol

Introduction

CAS No. :	63676-22-2	MDL No. :	MFCD16619490
Formula :	C14H10O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MDGWZLQPNOETLH-UHFFFAOYSA-N
M.W :	242.29	Pubchem ID :	445920
Synonyms :		Chemical Name :	2-(4-Hydroxyphenyl)benzo[b]thiophen-6-ol

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	71.31
TPSA :	68.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	3.89
Log Po/w (WLOGP) :	3.98
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	4.23
Consensus Log Po/w :	3.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.38
Solubility :	0.0101 mg/ml ; 0.0000417 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.03
Solubility :	0.00226 mg/ml ; 0.00000932 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.72
Solubility :	0.00466 mg/ml ; 0.0000192 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.29

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P301+P312+P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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