1-Cyanocyclopropanecarboxylic acid

Introduction

CAS No. :	6914-79-0	MDL No. :	MFCD00190651
Formula :	C5H5NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KSJJMSKNZVXAND-UHFFFAOYSA-N
M.W :	111.10	Pubchem ID :	2733259
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	25.3
TPSA :	61.09 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) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.72
Log Po/w (XLOGP3) :	0.02
Log Po/w (WLOGP) :	0.31
Log Po/w (MLOGP) :	-0.48
Log Po/w (SILICOS-IT) :	0.41
Consensus Log Po/w :	0.19

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.48
Solubility :	37.2 mg/ml ; 0.335 mol/l
Class :	Very soluble
Log S (Ali) :	-0.85
Solubility :	15.5 mg/ml ; 0.14 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.1
Solubility :	88.9 mg/ml ; 0.8 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.2

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H302+H312+H332-H314	Packing Group:	Ⅱ
GHS Pictogram:

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