3-(Dimethylamino)benzonitrile

Introduction

CAS No. :	38803-30-4	MDL No. :	MFCD00159008
Formula :	C9H10N2	Boiling Point :	-
Linear Structure Formula :	(CH3)2NC6H4CN	InChI Key :	FEOIEIQLXALHPJ-UHFFFAOYSA-N
M.W :	146.19	Pubchem ID :	3453879
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.36
TPSA :	27.03 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) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	1.63
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.11
Solubility :	1.13 mg/ml ; 0.00775 mol/l
Class :	Soluble
Log S (Ali) :	-1.81
Solubility :	2.26 mg/ml ; 0.0155 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.57
Solubility :	0.392 mg/ml ; 0.00268 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.21

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P311	UN#:	2810
Hazard Statements:	H301+H311+H331	Packing Group:	Ⅲ
GHS Pictogram:

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