4-(2-(4-Methoxyphenyl)propan-2-yl)phenol

Introduction

CAS No. :	16530-58-8	MDL No. :	MFCD02018974
Formula :	C16H18O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WPVCFEULGFXPJD-UHFFFAOYSA-N
M.W :	242.31	Pubchem ID :	614942
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.91
TPSA :	29.46 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) :	-5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.75
Log Po/w (XLOGP3) :	3.65
Log Po/w (WLOGP) :	3.73
Log Po/w (MLOGP) :	3.45
Log Po/w (SILICOS-IT) :	3.8
Consensus Log Po/w :	3.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.94
Solubility :	0.028 mg/ml ; 0.000116 mol/l
Class :	Soluble
Log S (Ali) :	-3.96
Solubility :	0.0267 mg/ml ; 0.00011 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.3
Solubility :	0.00123 mg/ml ; 0.00000506 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.61

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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