(5-(4-Fluorophenyl)thiophen-2-yl)(5-iodo-2-methylphenyl)methanone

Introduction

CAS No. :	1071929-08-2	MDL No. :	MFCD12405594
Formula :	C18H12FIOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UCEUYWYTFYVWBY-UHFFFAOYSA-N
M.W :	422.26	Pubchem ID :	56605247
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.06
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	97.27
TPSA :	45.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.44
Log Po/w (XLOGP3) :	6.06
Log Po/w (WLOGP) :	6.12
Log Po/w (MLOGP) :	4.77
Log Po/w (SILICOS-IT) :	7.5
Consensus Log Po/w :	5.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.65
Solubility :	0.0000946 mg/ml ; 0.000000224 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.79
Solubility :	0.0000683 mg/ml ; 0.000000162 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.17
Solubility :	0.00000287 mg/ml ; 0.0000000068 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.03

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:

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