1-Cyanocyclopropanecarboxamide

Introduction

CAS No. :	1559-04-2	MDL No. :	MFCD00039427
Formula :	C5H6N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RPTIMANCJIMDLS-UHFFFAOYSA-N
M.W :	110.11	Pubchem ID :	14200855
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	26.43
TPSA :	66.88 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.69
Log Po/w (XLOGP3) :	-0.63
Log Po/w (WLOGP) :	-0.29
Log Po/w (MLOGP) :	-0.89
Log Po/w (SILICOS-IT) :	0.17
Consensus Log Po/w :	-0.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.06
Solubility :	95.9 mg/ml ; 0.871 mol/l
Class :	Very soluble
Log S (Ali) :	-0.3
Solubility :	54.9 mg/ml ; 0.499 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.31
Solubility :	53.7 mg/ml ; 0.488 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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