(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-Cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,6b,

Introduction

CAS No. :	218600-44-3	MDL No. :	MFCD07772296
Formula :	C31H41NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	491.66	Pubchem ID :	-
Synonyms :	CDDO;RTA 401	Chemical Name :	(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-Cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-hexadecahydropicene-4a(2H)-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.74
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	139.97
TPSA :	95.23 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) :	-4.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.14
Log Po/w (XLOGP3) :	6.39
Log Po/w (WLOGP) :	6.29
Log Po/w (MLOGP) :	3.98
Log Po/w (SILICOS-IT) :	5.77
Consensus Log Po/w :	5.11

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-6.85
Solubility :	0.0000698 mg/ml ; 0.000000142 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.18
Solubility :	0.00000323 mg/ml ; 0.0000000066 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.5
Solubility :	0.000154 mg/ml ; 0.000000313 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.92

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310-P321-P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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