1-Allyl-4-methoxybenzene

Introduction

CAS No. :	140-67-0	MDL No. :	MFCD00008653
Formula :	C10H12O	Boiling Point :	-
Linear Structure Formula :	CH3OC6H4CH2CHCH2	InChI Key :	ZFMSMUAANRJZFM-UHFFFAOYSA-N
M.W :	148.20	Pubchem ID :	8815
Synonyms :	4-Allylanisole;Methyl Chavicol;NSC 404113;p-Allylanisole	Chemical Name :	1-Allyl-4-methoxybenzene

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.04
TPSA :	9.23 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) :	-4.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	3.37
Log Po/w (WLOGP) :	2.42
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	2.96
Consensus Log Po/w :	2.78

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.09
Solubility :	0.121 mg/ml ; 0.000817 mol/l
Class :	Soluble
Log S (Ali) :	-3.24
Solubility :	0.0849 mg/ml ; 0.000573 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.35
Solubility :	0.0654 mg/ml ; 0.000442 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P301+P312+P330	UN#:	N/A
Hazard Statements:	H302-H351-H361	Packing Group:	N/A
GHS Pictogram:

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