2-(4-Fluorophenyl)-5-(5-iodo-2-methylbenzyl)thiophene

Introduction

CAS No. :	898566-17-1	MDL No. :	MFCD12405593
Formula :	C18H14FIS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MGXZKAYHSITHMW-UHFFFAOYSA-N
M.W :	408.27	Pubchem ID :	45789954
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.11
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	96.85
TPSA :	28.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.79
Log Po/w (XLOGP3) :	6.34
Log Po/w (WLOGP) :	6.48
Log Po/w (MLOGP) :	5.92
Log Po/w (SILICOS-IT) :	7.97
Consensus Log Po/w :	6.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.77
Solubility :	0.0000699 mg/ml ; 0.000000171 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.72
Solubility :	0.0000772 mg/ml ; 0.000000189 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.64
Solubility :	0.000000944 mg/ml ; 0.0000000023 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.06

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