Canonical Smiles : Cc1=Cc2(C(=Cc3(Ccc4C(C3C(C2=O)(C)O)C4(C)C)C)C1=O)O
Inchi Key : Uzeakoobnzoxde-Hdjuwgjzsa-N
IUPAC : (1S,9R,10R,11S,13S)-7,9-Dihydroxy-1,5,9,12,12-Pentamethyltetracyclo[8.5.0.03,7.011,13]Pentadeca-2,5-Diene-4,8-Dione
Pubchem ID : 53240372
Smiles : CC1=CC2(O)C(=O)C(C)(O)C3C4C(CCC3(C)C=C2C1=O)C4(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 330.18
Volume : 344.865
Density : 0.957
nHA : 4
nHD : 2
nRot : 0
nRing : 4
Max Ring : 15
nHet: 4
fChar : 0
nRig : 20
Flexibility : 0
Stereo Centers : 6
TPSA : 74.6
logS : -4.389
logP: 2.92
logD7.4 : 3.394
ABSORPTION
Caco-2 Permeability : -4.75
MDCK Permeability : 0.0000194836
Pgp-inhibitor : 0.494
Pgp-substrate : 0.002
HIA : 0.011
F20% : 0.002
F30% : 0.001
DISTRIBUTION
PPB : 0.856538
VD : 1.74
BBB Penetration : 0.997
Fu : 0.10186
METABOLISM
CYP 1A2 inhibitor : 0.013
CYP 1A2 substrate : 0.931
CYP 2C19 inhibitor : 0.524
CYP 2C19 substrate : 0.821
CYP 2C9 inhibitor : 0.261
CYP 2C9 substrate : 0.087
CYP 2D6 inhibitor : 0.03
CYP 2D6 substrate : 0.046
CYP 3A4 inhibitor : 0.923
CYP 3A4 substrate : 0.929
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MEDICINAL CHEMISTRY
QED : 0.714
SAscore : 5.071
Fsp : 0.7
MCE-18 : 78.412
NPscore : 2.239
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.01
H-HT : 0.363
DILI : 0.053
AMES Toxicity : 0.032
Rat Oral Acute Toxicity : 0.884
FDAMDD : 0.931
Skin Sensitization : 0.025
Carcinogencity : 0.623
Eye Corrosion : 0.003
Eye Irritation : 0.018
Respiratory Toxicity : 0.979
Bioconcentration Factor : 0.156
IGC50 : 2.284
LC50FM : 3.847
LC50DM : 4.355
NR-AR : 0.033
NR-AR-LBD: 0.017
NR-AhR : 0.12
NR-Aromatase : 0.84
NR-ER : 0.244
NR-ER-LBD : 0.132
NR-PPAR-gamma : 0.003
SR-ARE : 0.475
SR-ATAD5 : 0.125
SR-HSE : 0.011
SR-MMP : 0.885
SR-p53 : 0.749
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.861
t1/2 : 0.096
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