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

Introduction

CAS No. :	2288709-60-2	MDL No. :	MFCD31699089
Formula :	C22H18N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YFFKFZNTINDUQW-UHFFFAOYSA-N
M.W :	390.45	Pubchem ID :	134691865
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.18
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	110.43
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 :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.9
Log Po/w (XLOGP3) :	4.58
Log Po/w (WLOGP) :	4.79
Log Po/w (MLOGP) :	2.82
Log Po/w (SILICOS-IT) :	6.05
Consensus Log Po/w :	4.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.34
Solubility :	0.00177 mg/ml ; 0.00000452 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.25
Solubility :	0.00022 mg/ml ; 0.000000564 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.23
Solubility :	0.00000229 mg/ml ; 0.0000000059 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.36

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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