3-Oxopentanenitrile

Introduction

CAS No. :	33279-01-5	MDL No. :	MFCD07367087
Formula :	C5H7NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KOYWUYIBEXFRFH-UHFFFAOYSA-N
M.W :	97.12	Pubchem ID :	9920369
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	26.1
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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.92
Log Po/w (XLOGP3) :	0.31
Log Po/w (WLOGP) :	0.88
Log Po/w (MLOGP) :	-0.02
Log Po/w (SILICOS-IT) :	0.65
Consensus Log Po/w :	0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.51
Solubility :	30.3 mg/ml ; 0.312 mol/l
Class :	Very soluble
Log S (Ali) :	-0.73
Solubility :	18.0 mg/ml ; 0.186 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.03
Solubility :	9.13 mg/ml ; 0.094 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.25

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P305+P351+P338	UN#:	3439
Hazard Statements:	H301-H312-H315-H319-H332-H335	Packing Group:	Ⅲ
GHS Pictogram:

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