2-Cyanopropanoic acid

Introduction

CAS No. :	632-07-5	MDL No. :	MFCD14544816
Formula :	C4H5NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JDEFPFLTCXIVDH-UHFFFAOYSA-N
M.W :	99.09	Pubchem ID :	352855
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	22.86
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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.43
Log Po/w (XLOGP3) :	0.25
Log Po/w (WLOGP) :	0.23
Log Po/w (MLOGP) :	-0.5
Log Po/w (SILICOS-IT) :	-0.37
Consensus Log Po/w :	0.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.55
Solubility :	28.2 mg/ml ; 0.285 mol/l
Class :	Very soluble
Log S (Ali) :	-1.09
Solubility :	7.99 mg/ml ; 0.0806 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.3
Solubility :	200.0 mg/ml ; 2.02 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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