Methyl 2,4-dimethylthieno[3,4-b]pyridine-7-carboxylate

Introduction

CAS No. :	74695-25-3	MDL No. :	MFCD18074423
Formula :	C11H11NO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MJJKLJMKZKYIMP-UHFFFAOYSA-N
M.W :	221.28	Pubchem ID :	12583414
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.27
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.83
TPSA :	67.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	2.82
Log Po/w (WLOGP) :	2.7
Log Po/w (MLOGP) :	1.67
Log Po/w (SILICOS-IT) :	3.9
Consensus Log Po/w :	2.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.3
Solubility :	0.111 mg/ml ; 0.000501 mol/l
Class :	Soluble
Log S (Ali) :	-3.89
Solubility :	0.0283 mg/ml ; 0.000128 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.83
Solubility :	0.0329 mg/ml ; 0.000149 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-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