N,N-Dimethyl-4-vinylaniline

Introduction

CAS No. :	2039-80-7	MDL No. :	MFCD00085252
Formula :	C10H13N	Boiling Point :	No data available
Linear Structure Formula :	CH2CHC6H4N(CH3)2	InChI Key :	GQWAOUOHRMHSHL-UHFFFAOYSA-N
M.W :	147.22	Pubchem ID :	137293
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.74
TPSA :	3.24 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) :	-4.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	3.22
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	2.2
Consensus Log Po/w :	2.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.13 mg/ml ; 0.000885 mol/l
Class :	Soluble
Log S (Ali) :	-2.96
Solubility :	0.161 mg/ml ; 0.00109 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.93
Solubility :	0.172 mg/ml ; 0.00117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P280-P301+P310	UN#:	2810
Hazard Statements:	H227-H301+H311+H331-H373-H412	Packing Group:	Ⅲ
GHS Pictogram:

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