Methyl 4-(cyanoacetyl)benzoate

Introduction

CAS No. :	69316-08-1	MDL No. :	MFCD00015378
Formula :	C11H9NO3	Boiling Point :	No data available
Linear Structure Formula :	NCCH2COC6H4COOCH3	InChI Key :	CTZGTFNYYYZXTE-UHFFFAOYSA-N
M.W :	203.19	Pubchem ID :	736021
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.18
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.47
TPSA :	67.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	1.6
Log Po/w (WLOGP) :	1.57
Log Po/w (MLOGP) :	0.95
Log Po/w (SILICOS-IT) :	1.97
Consensus Log Po/w :	1.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	1.47 mg/ml ; 0.00725 mol/l
Class :	Soluble
Log S (Ali) :	-2.62
Solubility :	0.485 mg/ml ; 0.00239 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.245 mg/ml ; 0.00121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.37

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

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