|
Details of : Curcumanolide A
Canonical Smiles : CC1CCC(C12CC(=C(C)C)C(=O)O2)C(=C)C
Inchi Key : KHOTZHZBHNDKOB-UHFFFAOYSA-N
IUPAC : 6-methyl-3-propan-2-ylidene-9-prop-1-en-2-yl-1-oxaspiro[4.4]nonan-2-one
Pubchem ID : 14191393
Smiles : CC1CCC(C12CC(=C(C)C)C(=O)O2)C(=C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 234.16
Volume : 260.554
Density : 0.899
nHA : 2
nHD : 0
nRot : 1
nRing : 2
Max Ring : 5
nHet: 2
fChar : 0
nRig : 13
Flexibility : 0.077
Stereo Centers : 3
TPSA : 26.3
logS : -4.551
logP: 3.78
logD7.4 : 3.787
ABSORPTION
Caco-2 Permeability : -4.572
MDCK Permeability : 0.0000217161
Pgp-inhibitor : 0.041
Pgp-substrate : 0.061
HIA : 0.007
F20% : 0.255
F30% : 0.045
DISTRIBUTION
PPB : 0.791976
VD : 1.804
BBB Penetration : 0.559
Fu : 0.22509
METABOLISM
CYP 1A2 inhibitor : 0.534
CYP 1A2 substrate : 0.684
CYP 2C19 inhibitor : 0.707
CYP 2C19 substrate : 0.889
CYP 2C9 inhibitor : 0.267
CYP 2C9 substrate : 0.291
CYP 2D6 inhibitor : 0.142
CYP 2D6 substrate : 0.673
CYP 3A4 inhibitor : 0.436
CYP 3A4 substrate : 0.376
|
|
MEDICINAL CHEMISTRY
QED : 0.393
SAscore : 4.809
Fsp : 0.667
MCE-18 : 52.2
NPscore : 2.847
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.034
H-HT : 0.355
DILI : 0.275
AMES Toxicity : 0.024
Rat Oral Acute Toxicity : 0.183
FDAMDD : 0.73
Skin Sensitization : 0.406
Carcinogencity : 0.129
Eye Corrosion : 0.016
Eye Irritation : 0.087
Respiratory Toxicity : 0.954
Bioconcentration Factor : 1.327
IGC50 : 3.696
LC50FM : 4.79
LC50DM : 5.805
NR-AR : 0.059
NR-AR-LBD: 0.006
NR-AhR : 0.01
NR-Aromatase : 0.026
NR-ER : 0.081
NR-ER-LBD : 0.587
NR-PPAR-gamma : 0.007
SR-ARE : 0.098
SR-ATAD5 : 0.013
SR-HSE : 0.266
SR-MMP : 0.056
SR-p53 : 0.716
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 15.052
t1/2 : 0.151
|
|