2-Chloro-N-(3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl)acetamide

Introduction

CAS No. :	50508-89-9	MDL No. :	MFCD18969310
Formula :	C15H13Cl2NO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RWDKLJQZPVCCTO-UHFFFAOYSA-N
M.W :	342.24	Pubchem ID :	12562369
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.2
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	88.09
TPSA :	74.41 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	5.09
Log Po/w (WLOGP) :	4.18
Log Po/w (MLOGP) :	2.71
Log Po/w (SILICOS-IT) :	5.66
Consensus Log Po/w :	4.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.16
Solubility :	0.00237 mg/ml ; 0.00000691 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.4
Solubility :	0.000138 mg/ml ; 0.000000402 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.53
Solubility :	0.000102 mg/ml ; 0.000000297 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
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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