4-Vinylphenol

Introduction

CAS No. :	2628-17-3	MDL No. :	MFCD00017593
Formula :	C8H8O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FUGYGGDSWSUORM-UHFFFAOYSA-N
M.W :	120.15	Pubchem ID :	62453
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.56
TPSA :	20.23 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) :	-5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	2.35
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	2.05
Log Po/w (SILICOS-IT) :	2.15
Consensus Log Po/w :	2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.386 mg/ml ; 0.00322 mol/l
Class :	Soluble
Log S (Ali) :	-2.41
Solubility :	0.462 mg/ml ; 0.00385 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.22
Solubility :	0.726 mg/ml ; 0.00604 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P201-P202-P260-P264-P270-P272-P280-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P308+P313-P310-P333+P313-P405-P501	UN#:	2922
Hazard Statements:	H302-H311-H341-H361-H372-H317-H314	Packing Group:	Ⅱ
GHS Pictogram:

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