1132832-75-7|(5-Bromo-2-methylphenyl)(5-(4-fluorophenyl)thiophen-2-yl)methanone

Introduction

CAS No. :	1132832-75-7	MDL No. :	MFCD25977368
Formula :	C18H12BrFOS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DSNLQVKYUASMTN-UHFFFAOYSA-N
M.W :	375.25	Pubchem ID :	46930433
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 :	92.25
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) :	-4.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.49
Log Po/w (XLOGP3) :	6.1
Log Po/w (WLOGP) :	6.28
Log Po/w (MLOGP) :	4.66
Log Po/w (SILICOS-IT) :	7.21
Consensus Log Po/w :	5.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.38
Solubility :	0.000155 mg/ml ; 0.000000414 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.83
Solubility :	0.0000552 mg/ml ; 0.000000147 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.11
Solubility :	0.00000291 mg/ml ; 0.0000000078 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.93

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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