Methyl 2-Cyano-3-methyl-2-butenoate

Introduction

CAS No. :	6666-75-7	MDL No. :	MFCD00085476
Formula :	C7H9NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UQJYFFMPKAPLJX-UHFFFAOYSA-N
M.W :	139.15	Pubchem ID :	248907
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.43
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.32
TPSA :	50.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	1.02
Log Po/w (MLOGP) :	0.54
Log Po/w (SILICOS-IT) :	0.62
Consensus Log Po/w :	1.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	4.31 mg/ml ; 0.0309 mol/l
Class :	Very soluble
Log S (Ali) :	-2.15
Solubility :	0.987 mg/ml ; 0.00709 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.88
Solubility :	18.4 mg/ml ; 0.132 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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