Ethyl 2-amino-4-isopropylthiophene-3-carboxylate

Introduction

CAS No. :	72965-16-3	MDL No. :	MFCD00816867
Formula :	C10H15NO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YJQXDJCAPDKLGP-UHFFFAOYSA-N
M.W :	213.30	Pubchem ID :	2756460
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.39
TPSA :	80.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	3.15
Log Po/w (WLOGP) :	2.64
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	2.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.15
Solubility :	0.152 mg/ml ; 0.000712 mol/l
Class :	Soluble
Log S (Ali) :	-4.51
Solubility :	0.00657 mg/ml ; 0.0000308 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.513 mg/ml ; 0.0024 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.75

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	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