Canonical Smiles : Cc(=Cccc1C2C(Cc3(C2(Ccc4C3=Ccc5C4(Ccc(=O)C5(C)C)C)C)C)Oc1=O)C
Inchi Key : Zivzdnpcrurpnl-Qcwhemhrsa-N
IUPAC : (2S,4S,7R,8S,9S,12R,13R,18R)-2,9,13,17,17-Pentamethyl-7-(4-Methylpent-3-Enyl)-5-Oxapentacyclo[10.8.0.02,9.04,8.013,18]Icos-1(20)-Ene-6,16-Dione
Pubchem ID : 15560423
Smiles : CC(C)=CCCC1C(=O)OC2CC3(C)C4=CCC5C(C)(C)C(=O)CCC5(C)C4CCC3(C)C21
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 452.33
Volume : 500.479
Density : 0.904
nHA : 3
nHD : 0
nRot : 3
nRing : 5
Max Ring : 20
nHet: 3
fChar : 0
nRig : 27
Flexibility : 0.111
Stereo Centers : 8
TPSA : 43.37
logS : -6.629
logP: 6.847
logD7.4 : 5.515
ABSORPTION
Caco-2 Permeability : -4.906
MDCK Permeability : 0.00001417
Pgp-inhibitor : 0.589
Pgp-substrate : 0
HIA : 0.008
F20% : 0.747
F30% : 0.921
DISTRIBUTION
PPB : 0.98607
VD : 1.439
BBB Penetration : 0.991
Fu : 0.0286548
METABOLISM
CYP 1A2 inhibitor : 0.018
CYP 1A2 substrate : 0.522
CYP 2C19 inhibitor : 0.168
CYP 2C19 substrate : 0.963
CYP 2C9 inhibitor : 0.227
CYP 2C9 substrate : 0.851
CYP 2D6 inhibitor : 0.026
CYP 2D6 substrate : 0.374
CYP 3A4 inhibitor : 0.698
CYP 3A4 substrate : 0.704
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MEDICINAL CHEMISTRY
QED : 0.34
SAscore : 4.946
Fsp : 0.8
MCE-18 : 92
NPscore : 3.633
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.004
H-HT : 0.334
DILI : 0.052
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.617
FDAMDD : 0.722
Skin Sensitization : 0.014
Carcinogencity : 0.165
Eye Corrosion : 0.003
Eye Irritation : 0.03
Respiratory Toxicity : 0.971
Bioconcentration Factor : 3.144
IGC50 : 4.934
LC50FM : 6.577
LC50DM : 6.461
NR-AR : 0.03
NR-AR-LBD: 0.176
NR-AhR : 0
NR-Aromatase : 0.698
NR-ER : 0.107
NR-ER-LBD : 0.847
NR-PPAR-gamma : 0.471
SR-ARE : 0.184
SR-ATAD5 : 0.016
SR-HSE : 0.183
SR-MMP : 0.901
SR-p53 : 0.091
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 18.446
t1/2 : 0.019
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