4-(Dimethylamino)butanenitrile

Introduction

CAS No. :	13989-82-7	MDL No. :	MFCD00019892
Formula :	C6H12N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HCLFLZTVKYHLCF-UHFFFAOYSA-N
M.W :	112.17	Pubchem ID :	56430
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.6
TPSA :	27.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	0.31
Log Po/w (WLOGP) :	0.85
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	0.29
Consensus Log Po/w :	0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.53
Solubility :	32.9 mg/ml ; 0.293 mol/l
Class :	Very soluble
Log S (Ali) :	-0.44
Solubility :	40.7 mg/ml ; 0.363 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.23
Solubility :	6.59 mg/ml ; 0.0587 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.14

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P261-P270-P240-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P303+P361+P353-P332+P313-P362-P301+P312+P330-P304+P340+P312-P403+P235	UN#:	1993
Hazard Statements:	H302+H312+H332-H315-H319-H226	Packing Group:	Ⅲ
GHS Pictogram:

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