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Details of : 1-Alpha-Methoxy-1,2-Dihydroepoxyazadiradione
Canonical Smiles : CC(=O)OC1CC2C(C(=O)CC(C2(C3C1(C45[C@@H](O4)C(=O)C(C5(CC3)C)c6ccoc6)C)C)OC)(C)C
Inchi Key : GPGPDBWJEGPHOF-XZCIUZNHSA-N
IUPAC :
Pubchem ID :
Smiles : COC1CC(=O)C(C)(C)C2CC(OC(C)=O)C3(C)C(CCC4(C)C(c5ccoc5)C(=O)C5OC543)C12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 498.26
Volume : 507.151
Density : 0.982
nHA : 7
nHD : 0
nRot : 4
nRing : 6
Max Ring : 18
nHet: 7
fChar : 0
nRig : 30
Flexibility : 0.133
Stereo Centers : 10
TPSA : 95.34
logS : -3.934
logP: 3.203
logD7.4 : 1.963
ABSORPTION
Caco-2 Permeability : -5.186
MDCK Permeability : 0.0000310039
Pgp-inhibitor : 0.988
Pgp-substrate : 0.003
HIA : 0.026
F20% : 0.005
F30% : 0.919
DISTRIBUTION
PPB : 0.802246
VD : 1.991
BBB Penetration : 0.899
Fu : 0.2979
METABOLISM
CYP 1A2 inhibitor : 0.006
CYP 1A2 substrate : 0.163
CYP 2C19 inhibitor : 0.016
CYP 2C19 substrate : 0.918
CYP 2C9 inhibitor : 0.194
CYP 2C9 substrate : 0.037
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.347
CYP 3A4 inhibitor : 0.252
CYP 3A4 substrate : 0.754
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MEDICINAL CHEMISTRY
QED : 0.448
SAscore : 5.792
Fsp : 0.759
MCE-18 : 197.294
NPscore : 3.156
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.005
H-HT : 0.153
DILI : 0.505
AMES Toxicity : 0.022
Rat Oral Acute Toxicity : 0.994
FDAMDD : 0.884
Skin Sensitization : 0.047
Carcinogencity : 0.066
Eye Corrosion : 0.003
Eye Irritation : 0.163
Respiratory Toxicity : 0.987
Bioconcentration Factor : 1.346
IGC50 : 5.231
LC50FM : 7.151
LC50DM : 7.168
NR-AR : 0.845
NR-AR-LBD: 0.591
NR-AhR : 0.023
NR-Aromatase : 0.82
NR-ER : 0.331
NR-ER-LBD : 0.537
NR-PPAR-gamma : 0.939
SR-ARE : 0.039
SR-ATAD5 : 0.058
SR-HSE : 0.008
SR-MMP : 0.958
SR-p53 : 0.786
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 3
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 2
EXCRETION
CL : 12.894
t1/2 : 0.051
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