((Vinyloxy)methyl)benzene

Introduction

CAS No. :	935-04-6	MDL No. :	MFCD12547209
Formula :	C9H10O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AZDCYKCDXXPQIK-UHFFFAOYSA-N
M.W :	134.18	Pubchem ID :	11116115
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.63
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) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	2.32
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	2.49
Consensus Log Po/w :	2.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	0.56 mg/ml ; 0.00417 mol/l
Class :	Soluble
Log S (Ali) :	-2.15
Solubility :	0.944 mg/ml ; 0.00704 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.149 mg/ml ; 0.00111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235	UN#:	1993
Hazard Statements:	H315-H319-H225	Packing Group:	Ⅲ
GHS Pictogram:

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