Canonical Smiles : CCC(C)C(=O)OC1C2C(C(C3(C(CC(O3)CC1(C)O)C)O)OC(=O)C(=CC)C)C(=C)C(=O)O2
Inchi Key : LYSXXZROYWKWEQ-ZQZQXELWSA-N
IUPAC : [(1R,2S,3R,7R,8S,9R,11S,13S)-1,9-dihydroxy-9,13-dimethyl-2-[(Z)-2-methylbut-2-enoyl]oxy-4-methylidene-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-8-yl] (2R)-2-methylbutanoate
Pubchem ID : 21603602
Smiles : CCC(C)C(=O)OC1C2C(C(C3(C(CC(O3)CC1(C)O)C)O)OC(=O)C(=CC)C)C(=C)C(=O)O2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 480.24
Volume : 481.216
Density : 0.998
nHA : 9
nHD : 2
nRot : 7
nRing : 3
Max Ring : 13
nHet: 9
fChar : 0
nRig : 21
Flexibility : 0.333
Stereo Centers : 9
TPSA : 128.59
logS : -3.292
logP: 2.268
logD7.4 : 1.49
ABSORPTION
Caco-2 Permeability : -4.853
MDCK Permeability : 0.0000252688
Pgp-inhibitor : 0.995
Pgp-substrate : 0
HIA : 0.182
F20% : 0.009
F30% : 0.985
DISTRIBUTION
PPB : 0.63628
VD : 1.784
BBB Penetration : 0.701
Fu : 0.219153
METABOLISM
CYP 1A2 inhibitor : 0.028
CYP 1A2 substrate : 0.336
CYP 2C19 inhibitor : 0.086
CYP 2C19 substrate : 0.501
CYP 2C9 inhibitor : 0.247
CYP 2C9 substrate : 0.056
CYP 2D6 inhibitor : 0.032
CYP 2D6 substrate : 0.083
CYP 3A4 inhibitor : 0.722
CYP 3A4 substrate : 0.305
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MEDICINAL CHEMISTRY
QED : 0.346
SAscore : 6.268
Fsp : 0.72
MCE-18 : 66.558
NPscore : 3.101
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.016
H-HT : 0.7
DILI : 0.929
AMES Toxicity : 0.014
Rat Oral Acute Toxicity : 0.866
FDAMDD : 0.758
Skin Sensitization : 0.287
Carcinogencity : 0.057
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.303
Bioconcentration Factor : 0.941
IGC50 : 4.1
LC50FM : 5.993
LC50DM : 5.636
NR-AR : 0.052
NR-AR-LBD: 0.434
NR-AhR : 0.008
NR-Aromatase : 0.786
NR-ER : 0.062
NR-ER-LBD : 0.716
NR-PPAR-gamma : 0.731
SR-ARE : 0.771
SR-ATAD5 : 0.802
SR-HSE : 0.899
SR-MMP : 0.931
SR-p53 : 0.967
Acute/Aquatic Toxicity Rule : 6
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 13.143
t1/2 : 0.091
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