1-(5-((2,3-Dichlorophenyl)thio)-4-nitrothiophen-2-yl)ethan-1-one

Introduction

CAS No. :	882257-11-6	MDL No. :
Formula :	C12H7Cl2NO3S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LKZLGMAAKNEGCH-UHFFFAOYSA-N
M.W :	348.22	Pubchem ID :	2819993
Synonyms :		Chemical Name :	1-(5-((2,3-Dichlorophenyl)thio)-4-nitrothiophen-2-yl)ethan-1-one

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	83.92
TPSA :	116.43 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	5.11
Log Po/w (WLOGP) :	5.32
Log Po/w (MLOGP) :	2.8
Log Po/w (SILICOS-IT) :	3.73
Consensus Log Po/w :	3.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.36
Solubility :	0.00152 mg/ml ; 0.00000435 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.3
Solubility :	0.0000175 mg/ml ; 0.0000000502 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.2
Solubility :	0.00218 mg/ml ; 0.00000625 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.12

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301-H413	Packing Group:	Ⅲ
GHS Pictogram:

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