1-Methoxy-4-vinylbenzene

Introduction

CAS No. :	637-69-4	MDL No. :	MFCD00008619
Formula :	C9H10O	Boiling Point :	-
Linear Structure Formula :	CH3O(C6H4)CHCH2	InChI Key :	UAJRSHJHFRVGMG-UHFFFAOYSA-N
M.W :	134.18	Pubchem ID :	12507
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.02
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) :	-4.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	3.07
Log Po/w (WLOGP) :	2.23
Log Po/w (MLOGP) :	2.37
Log Po/w (SILICOS-IT) :	2.62
Consensus Log Po/w :	2.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.162 mg/ml ; 0.00121 mol/l
Class :	Soluble
Log S (Ali) :	-2.93
Solubility :	0.157 mg/ml ; 0.00117 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.94
Solubility :	0.155 mg/ml ; 0.00115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P280-P370+P378-P403+P235-P501	UN#:	N/A
Hazard Statements:	H227-H315	Packing Group:	N/A
GHS Pictogram:

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