2,4-Dimethyl-1-vinylbenzene

Introduction

CAS No. :	2234-20-0	MDL No. :	MFCD00014937
Formula :	C10H12	Boiling Point :	-
Linear Structure Formula :	C6H3(CHCH2)(CH3)2	InChI Key :	OEVVKKAVYQFQNV-UHFFFAOYSA-N
M.W :	132.20	Pubchem ID :	16694
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.47
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	4.16
Log Po/w (WLOGP) :	2.84
Log Po/w (MLOGP) :	4.38
Log Po/w (SILICOS-IT) :	3.58
Consensus Log Po/w :	3.48

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.66
Solubility :	0.029 mg/ml ; 0.00022 mol/l
Class :	Soluble
Log S (Ali) :	-3.87
Solubility :	0.0179 mg/ml ; 0.000136 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.58
Solubility :	0.0346 mg/ml ; 0.000262 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.3

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P261-P264-P271-P280-P303+P361+P353-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	3295
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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