Methyl 2-cyanoacetate

Introduction

CAS No. :	105-34-0	MDL No. :	MFCD00001939
Formula :	C4H5NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ANGDWNBGPBMQHW-UHFFFAOYSA-N
M.W :	99.09	Pubchem ID :	7747
Synonyms :

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 :	0.0
Molar Refractivity :	22.38
TPSA :	50.09 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) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.99
Log Po/w (XLOGP3) :	-0.47
Log Po/w (WLOGP) :	0.07
Log Po/w (MLOGP) :	-0.5
Log Po/w (SILICOS-IT) :	-0.05
Consensus Log Po/w :	0.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.03
Solubility :	93.3 mg/ml ; 0.941 mol/l
Class :	Very soluble
Log S (Ali) :	-0.12
Solubility :	76.0 mg/ml ; 0.767 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.37
Solubility :	42.6 mg/ml ; 0.43 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.4

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P305+P351+P338-P337+P313	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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