4-(2-Phenylpropan-2-yl)phenol

Introduction

CAS No. :	599-64-4	MDL No. :	MFCD00002365
Formula :	C15H16O	Boiling Point :	-
Linear Structure Formula :	C6H4OHC2H3C6H5CH3	InChI Key :	QBDSZLJBMIMQRS-UHFFFAOYSA-N
M.W :	212.29	Pubchem ID :	11742
Synonyms :		Chemical Name :	4-(2-Phenylpropan-2-yl)phenol

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.42
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	3.68
Log Po/w (WLOGP) :	3.72
Log Po/w (MLOGP) :	3.86
Log Po/w (SILICOS-IT) :	3.79
Consensus Log Po/w :	3.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.9
Solubility :	0.0269 mg/ml ; 0.000127 mol/l
Class :	Soluble
Log S (Ali) :	-3.79
Solubility :	0.0341 mg/ml ; 0.00016 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.17
Solubility :	0.00144 mg/ml ; 0.00000678 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.4

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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