Dimethyl 2-cyanosuccinate

Introduction

CAS No. :	6283-71-2	MDL No. :	MFCD01760090
Formula :	C7H9NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PJAMMJHRVPQDMS-UHFFFAOYSA-N
M.W :	171.15	Pubchem ID :	94907
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.08
TPSA :	76.39 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) :	-7.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	-0.14
Log Po/w (WLOGP) :	-0.14
Log Po/w (MLOGP) :	-0.33
Log Po/w (SILICOS-IT) :	0.21
Consensus Log Po/w :	0.24

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.48
Solubility :	56.3 mg/ml ; 0.329 mol/l
Class :	Very soluble
Log S (Ali) :	-1.01
Solubility :	16.7 mg/ml ; 0.0977 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.57
Solubility :	46.4 mg/ml ; 0.271 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.76

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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