Methyl 2-cyano-2-methylpropanoate

Introduction

CAS No. :	72291-30-6	MDL No. :	MFCD03428328
Formula :	C6H9NO2	Boiling Point :	-
Linear Structure Formula :	CH3OC(O)C(CH3)2CN	InChI Key :	TZPHOIMASXVLQZ-UHFFFAOYSA-N
M.W :	127.14	Pubchem ID :	10964510
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.73
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) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	0.93
Log Po/w (WLOGP) :	0.71
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	0.38
Consensus Log Po/w :	0.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.08
Solubility :	10.5 mg/ml ; 0.0828 mol/l
Class :	Very soluble
Log S (Ali) :	-1.57
Solubility :	3.44 mg/ml ; 0.027 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.82
Solubility :	19.0 mg/ml ; 0.15 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P261-P270-P210-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312-P403+P235	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H227	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine