[1,1':3',1''-Terphenyl]-2'-ol

Introduction

CAS No. :	2432-11-3	MDL No. :	MFCD00009716
Formula :	C18H14O	Boiling Point :	-
Linear Structure Formula :	(HOC6H3(C6H5)2)	InChI Key :	ATGFTMUSEPZNJD-UHFFFAOYSA-N
M.W :	246.30	Pubchem ID :	75512
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.34
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.78
Log Po/w (XLOGP3) :	4.82
Log Po/w (WLOGP) :	4.73
Log Po/w (MLOGP) :	4.36
Log Po/w (SILICOS-IT) :	4.64
Consensus Log Po/w :	4.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.97
Solubility :	0.00262 mg/ml ; 0.0000106 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.98
Solubility :	0.00259 mg/ml ; 0.0000105 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.86
Solubility :	0.0000338 mg/ml ; 0.000000137 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.82

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

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