2-(Butylsulfinyl)-4-phenyl-6-(thiophen-2-yl)thieno[2,3-b]pyridin-3-amine

Introduction

CAS No. :	459147-39-8	MDL No. :	MFCD02973087
Formula :	C21H20N2OS3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LCYAYKSMOVLVRL-UHFFFAOYSA-N
M.W :	412.59	Pubchem ID :	3337839
Synonyms :		Chemical Name :	2-(Butylsulfinyl)-4-phenyl-6-(thiophen-2-yl)thieno[2,3-b]pyridin-3-amine

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.19
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	119.6
TPSA :	131.67 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.67
Log Po/w (XLOGP3) :	5.72
Log Po/w (WLOGP) :	7.06
Log Po/w (MLOGP) :	3.47
Log Po/w (SILICOS-IT) :	6.49
Consensus Log Po/w :	5.28

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	2.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.15
Solubility :	0.00029 mg/ml ; 0.000000702 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.25
Solubility :	0.00000231 mg/ml ; 0.0000000056 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.44
Solubility :	0.00000148 mg/ml ; 0.0000000036 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.12

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