3-Cyclopropyl-3-oxopropanenitrile

Introduction

CAS No. :	118431-88-2	MDL No. :	MFCD04114392
Formula :	C6H7NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SDARMQNRQJBGQE-UHFFFAOYSA-N
M.W :	109.13	Pubchem ID :	9812763
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 :	28.79
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) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.95
Log Po/w (XLOGP3) :	0.29
Log Po/w (WLOGP) :	0.82
Log Po/w (MLOGP) :	-0.04
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	0.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.57
Solubility :	29.6 mg/ml ; 0.271 mol/l
Class :	Very soluble
Log S (Ali) :	-0.71
Solubility :	21.3 mg/ml ; 0.195 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.85
Solubility :	15.2 mg/ml ; 0.14 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.37

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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