2-Methoxy-4-vinylphenol

Introduction

CAS No. :	7786-61-0	MDL No. :	MFCD00015437
Formula :	C9H10O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YOMSJEATGXXYPX-UHFFFAOYSA-N
M.W :	150.17	Pubchem ID :	332
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.05
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) :	-5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	2.81
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	2.13
Consensus Log Po/w :	2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.231 mg/ml ; 0.00154 mol/l
Class :	Soluble
Log S (Ali) :	-3.09
Solubility :	0.123 mg/ml ; 0.000821 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	0.63 mg/ml ; 0.0042 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.45

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501	UN#:	1760
Hazard Statements:	H302-H314-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

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