4-Methoxyphenol

Introduction

CAS No. :	150-76-5	MDL No. :	MFCD00002332
Formula :	C7H8O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NWVVVBRKAWDGAB-UHFFFAOYSA-N
M.W :	124.14	Pubchem ID :	9015
Synonyms :	4-Methoxyphenol	Chemical Name :	4-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) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	1.4
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.03
Solubility :	1.15 mg/ml ; 0.00928 mol/l
Class :	Soluble
Log S (Ali) :	-1.81
Solubility :	1.93 mg/ml ; 0.0155 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 :	1.0

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P261-P273-P272-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P333+P313-P301+P312+P330	UN#:	N/A
Hazard Statements:	H302-H315-H319-H317-H402	Packing Group:	N/A
GHS Pictogram:

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