2-(2,3-Dihydrobenzofuran-5-yl)-N-(6-methylbenzo[d]thiazol-2-yl)acetamide

Introduction

CAS No. :	1262138-64-6	MDL No. :	N/A
Formula :	C18H16N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HWMROZJOLOPEOJ-UHFFFAOYSA-N
M.W :	324.40	Pubchem ID :	49817330
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	92.73
TPSA :	79.46 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) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.07
Log Po/w (XLOGP3) :	3.85
Log Po/w (WLOGP) :	3.53
Log Po/w (MLOGP) :	2.93
Log Po/w (SILICOS-IT) :	5.11
Consensus Log Po/w :	3.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.5
Solubility :	0.0104 mg/ml ; 0.000032 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.22
Solubility :	0.00198 mg/ml ; 0.0000061 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.55
Solubility :	0.0000921 mg/ml ; 0.000000284 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.82

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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