N-(2-(2-Methyl-1H-indol-3-yl)ethyl)thiophene-2-carboxamide

Introduction

CAS No. :	442632-72-6	MDL No. :	MFCD03036245
Formula :	C16H16N2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ACAKNPKRLPMONU-UHFFFAOYSA-N
M.W :	284.38	Pubchem ID :	588963
Synonyms :	CK-0944636	Chemical Name :	N-(2-(2-Methyl-1H-indol-3-yl)ethyl)thiophene-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.19
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	83.43
TPSA :	73.13 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 :	Yes
Log Kp (skin permeation) :	-5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	3.7
Log Po/w (WLOGP) :	3.51
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	5.04
Consensus Log Po/w :	3.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.12
Solubility :	0.0215 mg/ml ; 0.0000755 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.93
Solubility :	0.00337 mg/ml ; 0.0000118 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.26
Solubility :	0.000156 mg/ml ; 0.000000547 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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