2-Cyanoacetamide

Introduction

CAS No. :	107-91-5	MDL No. :	MFCD00008024
Formula :	C3H4N2O	Boiling Point :	-
Linear Structure Formula :	NCCH2C(O)NH2	InChI Key :	DGJMPUGMZIKDRO-UHFFFAOYSA-N
M.W :	84.08	Pubchem ID :	7898
Synonyms :		Chemical Name :	2-Cyanoacetamide

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	19.19
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) :	-7.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.34
Log Po/w (XLOGP3) :	-0.97
Log Po/w (WLOGP) :	-0.61
Log Po/w (MLOGP) :	-1.36
Log Po/w (SILICOS-IT) :	-0.74
Consensus Log Po/w :	-0.67

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.32
Solubility :	174.0 mg/ml ; 2.07 mol/l
Class :	Highly soluble
Log S (Ali) :	0.05
Solubility :	94.5 mg/ml ; 1.12 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.15
Solubility :	119.0 mg/ml ; 1.41 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.22

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

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