N-(4-(Benzofuran-2-yl)-6-methylbenzo[d]thiazol-2-yl)-2-(2,3-dihydrobenzofuran-5-yl)acetamide

Introduction

CAS No. :	2288708-59-6	MDL No. :	MFCD31698167
Formula :	C26H20N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NXWQLDFSCKDZOQ-UHFFFAOYSA-N
M.W :	440.51	Pubchem ID :	134691833
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.15
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	127.94
TPSA :	92.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.42
Log Po/w (XLOGP3) :	5.92
Log Po/w (WLOGP) :	5.94
Log Po/w (MLOGP) :	3.75
Log Po/w (SILICOS-IT) :	7.06
Consensus Log Po/w :	5.22

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.53
Solubility :	0.000131 mg/ml ; 0.000000298 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.64
Solubility :	0.0000101 mg/ml ; 0.000000023 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.86
Solubility :	0.0000000605 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.64

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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