4-Octyl-4H-dithieno[3,2-b:2',3'-d]pyrrole

Introduction

CAS No. :	141029-75-6	MDL No. :	MFCD26793506
Formula :	C16H21NS2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GGCJLBJHTUIOES-UHFFFAOYSA-N
M.W :	291.47	Pubchem ID :	11033644
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.5
Num. rotatable bonds :	7
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	90.11
TPSA :	61.41 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.05
Log Po/w (XLOGP3) :	6.23
Log Po/w (WLOGP) :	6.28
Log Po/w (MLOGP) :	4.49
Log Po/w (SILICOS-IT) :	6.8
Consensus Log Po/w :	5.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.54
Solubility :	0.000844 mg/ml ; 0.00000289 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.31
Solubility :	0.0000144 mg/ml ; 0.0000000495 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.89
Solubility :	0.000379 mg/ml ; 0.0000013 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.03

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