2-Methoxy-4-(prop-1-en-1-yl)phenol

Introduction

CAS No. :	97-54-1	MDL No. :	MFCD00009285
Formula :	C10H12O2	Boiling Point :	-
Linear Structure Formula :	CH3CHCHC6H3(OH)OCH3	InChI Key :	BJIOGJUNALELMI-ONEGZZNKSA-N
M.W :	164.20	Pubchem ID :	853433
Synonyms :	4-Propenylguaiacol	Chemical Name :	2-Methoxy-4-(prop-1-en-1-yl)phenol

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.86
TPSA :	29.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	3.04
Log Po/w (WLOGP) :	2.33
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	2.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.16 mg/ml ; 0.000974 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.0778 mg/ml ; 0.000474 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	0.627 mg/ml ; 0.00382 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P272-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338-P333+P313-P337+P313-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302+H312-H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

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