167145-13-3 2-(3-Methoxyphenethyl)phenol

Introduction

CAS No. :	167145-13-3	MDL No. :	MFCD09800498
Formula :	C15H16O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HGQQRAXOBYWKDV-UHFFFAOYSA-N
M.W :	228.29	Pubchem ID :	10585448
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.22
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) :	-5.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	3.75
Log Po/w (WLOGP) :	3.19
Log Po/w (MLOGP) :	3.2
Log Po/w (SILICOS-IT) :	3.76
Consensus Log Po/w :	3.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.88
Solubility :	0.0304 mg/ml ; 0.000133 mol/l
Class :	Soluble
Log S (Ali) :	-4.06
Solubility :	0.0198 mg/ml ; 0.0000868 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.28
Solubility :	0.00119 mg/ml ; 0.0000052 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.83

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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