3-Cyanopropionic Acid

Introduction

CAS No. :	16051-87-9	MDL No. :	MFCD00233974
Formula :	C4H5NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BXYQHDXDCJQOFD-UHFFFAOYSA-N
M.W :	99.09	Pubchem ID :	263086
Synonyms :		Chemical Name :	3-Cyanopropionic Acid

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
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) :	-7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.57
Log Po/w (XLOGP3) :	-0.59
Log Po/w (WLOGP) :	0.37
Log Po/w (MLOGP) :	-0.5
Log Po/w (SILICOS-IT) :	-0.2
Consensus Log Po/w :	-0.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.05
Solubility :	111.0 mg/ml ; 1.12 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.22
Solubility :	59.5 mg/ml ; 0.6 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.07
Solubility :	84.5 mg/ml ; 0.853 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.31

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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