N-(2-((2-Oxoazepan-3-yl)carbamoyl)phenyl)benzo[b]thiophene-2-carboxamide

Introduction

CAS No. :	219766-25-3	MDL No. :	MFCD00117444
Formula :	C22H21N3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TUSCYCAIGRVBMD-UHFFFAOYSA-N
M.W :	407.49	Pubchem ID :	2799722
Synonyms :		Chemical Name :	N-(2-((2-Oxoazepan-3-yl)carbamoyl)phenyl)benzo[b]thiophene-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.23
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	117.87
TPSA :	115.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.34
Log Po/w (XLOGP3) :	4.16
Log Po/w (WLOGP) :	2.98
Log Po/w (MLOGP) :	2.45
Log Po/w (SILICOS-IT) :	4.05
Consensus Log Po/w :	3.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.97
Solubility :	0.00433 mg/ml ; 0.0000106 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.29
Solubility :	0.000207 mg/ml ; 0.000000508 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.15
Solubility :	0.0000287 mg/ml ; 0.0000000705 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.37

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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