4-Allyl-2-methoxyphenol

Introduction

CAS No. :	97-53-0	MDL No. :	MFCD00008654
Formula :	C10H12O2	Boiling Point :	-
Linear Structure Formula :	CH2CHCH2(CH3O)C6H3OH	InChI Key :	RRAFCDWBNXTKKO-UHFFFAOYSA-N
M.W :	164.20	Pubchem ID :	3314
Synonyms :	4-Allyl-2-methoxyphenol;4-Allylguaiacol;NSC 209525;Allylguaiacol;Eugenic acid	Chemical Name :	4-Allyl-2-methoxyphenol

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.06
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) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	2.27
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.569 mg/ml ; 0.00347 mol/l
Class :	Soluble
Log S (Ali) :	-2.53
Solubility :	0.49 mg/ml ; 0.00298 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.79
Solubility :	0.265 mg/ml ; 0.00161 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P272-P273-P280-P302+P352-P305+P351+P338-P333+P313-P337+P313-P501	UN#:	N/A
Hazard Statements:	H317-H319-H401	Packing Group:	N/A
GHS Pictogram:

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