Methyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate

Introduction

CAS No. :	61320-65-8	MDL No. :	MFCD00126940
Formula :	C8H8N2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PDDIXJQTRLVRCG-UHFFFAOYSA-N
M.W :	196.23	Pubchem ID :	596903
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.68
TPSA :	104.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	2.08
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	0.03
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.52
Solubility :	0.593 mg/ml ; 0.00302 mol/l
Class :	Soluble
Log S (Ali) :	-3.9
Solubility :	0.0246 mg/ml ; 0.000126 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.86
Solubility :	2.7 mg/ml ; 0.0137 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.65

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
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