1-(5-((2,4-Difluorophenyl)thio)-4-nitrothiophen-2-yl)ethanone

Introduction

CAS No. :	1247819-59-5	MDL No. :	MFCD22580421
Formula :	C12H7F2NO3S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RMAMGGNACJHXHO-UHFFFAOYSA-N
M.W :	315.32	Pubchem ID :	46931953
Synonyms :		Chemical Name :	1-(5-((2,4-Difluorophenyl)thio)-4-nitrothiophen-2-yl)ethanone

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.82
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) :	-5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	4.05
Log Po/w (WLOGP) :	5.13
Log Po/w (MLOGP) :	2.53
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	3.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.49
Solubility :	0.0102 mg/ml ; 0.0000324 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.2
Solubility :	0.000199 mg/ml ; 0.000000633 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.55
Solubility :	0.00887 mg/ml ; 0.0000281 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.11

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P270-P273-P280-P301+P312+P330-P304+P312-P305+P351+P338-P314-P337+P313-P391-P501	UN#:	3077
Hazard Statements:	H302-H319-H332-H372-H400	Packing Group:	Ⅲ
GHS Pictogram:

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