m-Methoxyphenol

Introduction

CAS No. :	150-19-6	MDL No. :	MFCD00002267
Formula :	C7H8O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ASHGTJPOSUFTGB-UHFFFAOYSA-N
M.W :	124.14	Pubchem ID :	9007
Synonyms :		Chemical Name :	m-Methoxyphenol

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.96
TPSA :	29.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	1.4
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	1.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.88
Solubility :	1.63 mg/ml ; 0.0131 mol/l
Class :	Very soluble
Log S (Ali) :	-1.56
Solubility :	3.42 mg/ml ; 0.0275 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.91
Solubility :	1.54 mg/ml ; 0.0124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.02

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338+P310	UN#:	2810
Hazard Statements:	H302+H332-H311-H315-H318	Packing Group:	Ⅲ
GHS Pictogram:

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