2,4-Bis(2-phenylpropan-2-yl)phenol

Introduction

CAS No. :	2772-45-4	MDL No. :	MFCD00191242
Formula :	C24H26O	Boiling Point :	-
Linear Structure Formula :	C6H3(C(CH3)2C6H5)2OH	InChI Key :	FMUYQRFTLHAARI-UHFFFAOYSA-N
M.W :	330.46	Pubchem ID :	76013
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	106.36
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.69
Log Po/w (XLOGP3) :	7.44
Log Po/w (WLOGP) :	6.04
Log Po/w (MLOGP) :	5.69
Log Po/w (SILICOS-IT) :	6.25
Consensus Log Po/w :	5.82

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.84
Solubility :	0.0000472 mg/ml ; 0.000000143 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.7
Solubility :	0.00000665 mg/ml ; 0.0000000201 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.47
Solubility :	0.00000111 mg/ml ; 0.0000000034 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319-H413	Packing Group:	N/A
GHS Pictogram:

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