3-Oxobutanenitrile

Introduction

CAS No. :	2469-99-0	MDL No. :	MFCD05861381
Formula :	C4H5NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OPXYNEYEDHAXOM-UHFFFAOYSA-N
M.W :	83.09	Pubchem ID :	75579
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	21.29
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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.66
Log Po/w (XLOGP3) :	-0.17
Log Po/w (WLOGP) :	0.49
Log Po/w (MLOGP) :	-0.43
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	0.16

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.18
Solubility :	54.6 mg/ml ; 0.658 mol/l
Class :	Very soluble
Log S (Ali) :	-0.23
Solubility :	48.6 mg/ml ; 0.585 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.59
Solubility :	21.2 mg/ml ; 0.255 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.32

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P302+P350-P305+P351+P338-P310	UN#:	3276
Hazard Statements:	H301-H310-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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