2,2-Dimethyl-3-oxobutanenitrile

Introduction

CAS No. :	37719-02-1	MDL No. :	MFCD18827245
Formula :	C6H9NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GWBVNZWGZJJONZ-UHFFFAOYSA-N
M.W :	111.14	Pubchem ID :	12468309
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.65
TPSA :	40.86 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) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	0.77
Log Po/w (WLOGP) :	1.13
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	0.73
Consensus Log Po/w :	0.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.95
Solubility :	12.5 mg/ml ; 0.113 mol/l
Class :	Very soluble
Log S (Ali) :	-1.21
Solubility :	6.88 mg/ml ; 0.0619 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.06
Solubility :	9.59 mg/ml ; 0.0863 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

Signal Word:	Danger	Class:	3,6.1
Precautionary Statements:	P210-P240-P241-P242-P243-P261-P264-P270-P271-P280-P301+P312-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	3273
Hazard Statements:	H225-H301-H312-H315-H319-H332-H335	Packing Group:	Ⅱ
GHS Pictogram:

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