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

Introduction

CAS No. :	50509-09-6	MDL No. :	MFCD09836326
Formula :	C15H15ClN2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IZDCQDAHLOWCSG-UHFFFAOYSA-N
M.W :	322.81	Pubchem ID :	12562372
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.2
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	86.0
TPSA :	100.43 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 :	Yes
Log Kp (skin permeation) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	3.56
Log Po/w (WLOGP) :	2.9
Log Po/w (MLOGP) :	1.62
Log Po/w (SILICOS-IT) :	4.3
Consensus Log Po/w :	2.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.08
Solubility :	0.0271 mg/ml ; 0.000084 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.35
Solubility :	0.00143 mg/ml ; 0.00000442 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.56
Solubility :	0.000881 mg/ml ; 0.00000273 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.94

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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