Bardoxolone methyl

Introduction

CAS No. :	218600-53-4	MDL No. :	MFCD11983137
Formula :	C32H43NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WPTTVJLTNAWYAO-KPOXMGGZSA-N
M.W :	505.69	Pubchem ID :	400769
Synonyms :	RTA 402;NSC 713200;CDDO-Me;TP-155;CDDO Methyl ester

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	144.29
TPSA :	84.23 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.83
Log Po/w (XLOGP3) :	6.72
Log Po/w (WLOGP) :	6.38
Log Po/w (MLOGP) :	4.16
Log Po/w (SILICOS-IT) :	6.33
Consensus Log Po/w :	5.48

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-7.08
Solubility :	0.0000424 mg/ml ; 0.0000000838 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.29
Solubility :	0.00000257 mg/ml ; 0.0000000051 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.19
Solubility :	0.0000326 mg/ml ; 0.0000000644 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.97

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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