2-(Benzo[d][1,3]dioxol-5-yl)-N-(5-methyl-4-(1-(2-methylbenzoyl)indolin-5-yl)thiazol-2-yl)acetamide

Introduction

CAS No. :	846557-71-9	MDL No. :	MFCD06616124
Formula :	C29H25N3O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LINHYWKZVCNAMQ-UHFFFAOYSA-N
M.W :	511.59	Pubchem ID :	1383822
Synonyms :		Chemical Name :	2-(Benzo[d][1,3]dioxol-5-yl)-N-(5-methyl-4-(1-(2-methylbenzoyl)indolin-5-yl)thiazol-2-yl)acetamide

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.21
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	147.25
TPSA :	109.0 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.79
Log Po/w (XLOGP3) :	5.35
Log Po/w (WLOGP) :	4.97
Log Po/w (MLOGP) :	3.58
Log Po/w (SILICOS-IT) :	6.61
Consensus Log Po/w :	4.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.38
Solubility :	0.000213 mg/ml ; 0.000000417 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.39
Solubility :	0.0000208 mg/ml ; 0.0000000406 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.42
Solubility :	0.000000194 mg/ml ; 0.0000000004 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.84

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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