3-(3,5-dibromo-4-hydroxybenzylidene)-5-iodoindolin-2-one

Introduction

CAS No. :	220904-83-6	MDL No. :	MFCD09971042
Formula :	C15H8Br2INO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	520.94	Pubchem ID :	-
Synonyms :		Chemical Name :	3-(3,5-dibromo-4-hydroxybenzylidene)-5-iodoindolin-2-one

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	102.28
TPSA :	49.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.03
Log Po/w (XLOGP3) :	4.57
Log Po/w (WLOGP) :	4.33
Log Po/w (MLOGP) :	4.18
Log Po/w (SILICOS-IT) :	5.24
Consensus Log Po/w :	4.27

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-6.31
Solubility :	0.000258 mg/ml ; 0.000000495 mol/l
Class :	Poorly soluble
Log S (Ali) :	-5.33
Solubility :	0.00244 mg/ml ; 0.00000468 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.31
Solubility :	0.0000254 mg/ml ; 0.0000000488 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.65

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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