4-Methyl-3-oxopentanenitrile

Introduction

CAS No. :	29509-06-6	MDL No. :	MFCD05664144
Formula :	C6H9NO	Boiling Point :	-
Linear Structure Formula :	NCCH2COCH(CH3)2	InChI Key :	VKZGTORDNRVMIN-UHFFFAOYSA-N
M.W :	111.14	Pubchem ID :	10129921
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.91
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) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	0.88
Log Po/w (WLOGP) :	1.13
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	0.87

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 :	12.4 mg/ml ; 0.112 mol/l
Class :	Very soluble
Log S (Ali) :	-1.32
Solubility :	5.29 mg/ml ; 0.0476 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.08
Solubility :	9.22 mg/ml ; 0.083 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.33

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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