N-(2-(4-Chloro-2-methylphenoxy)ethyl)thiophene-2-carboxamide

Introduction

CAS No. :	298684-44-3	MDL No. :	MFCD01990273
Formula :	C14H14ClNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RULQUKFOBAPKKR-UHFFFAOYSA-N
M.W :	295.78	Pubchem ID :	592973
Synonyms :		Chemical Name :	N-(2-(4-Chloro-2-methylphenoxy)ethyl)thiophene-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.21
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	78.11
TPSA :	66.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.99
Log Po/w (XLOGP3) :	3.87
Log Po/w (WLOGP) :	3.52
Log Po/w (MLOGP) :	2.57
Log Po/w (SILICOS-IT) :	4.62
Consensus Log Po/w :	3.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.14
Solubility :	0.0212 mg/ml ; 0.0000717 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.97
Solubility :	0.00321 mg/ml ; 0.0000108 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.73
Solubility :	0.000553 mg/ml ; 0.00000187 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

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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