4-(5-(3-Hydroxyphenyl)thiophen-2-yl)-2-methylphenol

Introduction

CAS No. :	1122660-25-6	MDL No. :	MFCD26406221
Formula :	C17H14O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ICDRVGLMFQWTDX-UHFFFAOYSA-N
M.W :	282.36	Pubchem ID :	25192475
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.06
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	84.2
TPSA :	68.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	4.58
Log Po/w (WLOGP) :	4.8
Log Po/w (MLOGP) :	3.11
Log Po/w (SILICOS-IT) :	5.25
Consensus Log Po/w :	4.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.97
Solubility :	0.003 mg/ml ; 0.0000106 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.75
Solubility :	0.000506 mg/ml ; 0.00000179 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.93
Solubility :	0.000329 mg/ml ; 0.00000116 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.65

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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