Canonical Smiles : CCCCCCCCCCCC(=O)OC12CC(C3(C4C=C(C(=O)C4(C(C5(C(C3C1C2(C)C)O5)CO)O)O)C)O)C
Inchi Key : JGUYJMIAKPTIAH-MTAILJIJSA-N
IUPAC : [(1R,2S,4R,5S,6S,10S,11R,12R,14S,16R)-5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] dodecanoate
Pubchem ID : 442006
Smiles : CCCCCCCCCCCC(=O)OC12CC(C3(C4C=C(C(=O)C4(C(C5(C(C3C1C2(C)C)O5)CO)O)O)C)O)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 562.35
Volume : 581.658
Density : 0.967
nHA : 8
nHD : 4
nRot : 13
nRing : 5
Max Ring : 16
nHet: 8
fChar : 0
nRig : 22
Flexibility : 0.591
Stereo Centers : 10
TPSA : 136.82
logS : -4.456
logP: 5.266
logD7.4 : 4.075
ABSORPTION
Caco-2 Permeability : -4.967
MDCK Permeability : 0.0000217634
Pgp-inhibitor : 0.995
Pgp-substrate : 0.003
HIA : 0.069
F20% : 0.758
F30% : 0.906
DISTRIBUTION
PPB : 0.954609
VD : 2.192
BBB Penetration : 0.791
Fu : 0.0353537
METABOLISM
CYP 1A2 inhibitor : 0.008
CYP 1A2 substrate : 0.134
CYP 2C19 inhibitor : 0.064
CYP 2C19 substrate : 0.703
CYP 2C9 inhibitor : 0.341
CYP 2C9 substrate : 0.531
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.096
CYP 3A4 inhibitor : 0.747
CYP 3A4 substrate : 0.107
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MEDICINAL CHEMISTRY
QED : 0.161
SAscore : 5.244
Fsp : 0.875
MCE-18 : 93.6
NPscore : 2.776
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.763
H-HT : 0.714
DILI : 0.034
AMES Toxicity : 0.091
Rat Oral Acute Toxicity : 0.95
FDAMDD : 0.945
Skin Sensitization : 0.389
Carcinogencity : 0.044
Eye Corrosion : 0.003
Eye Irritation : 0.005
Respiratory Toxicity : 0.974
Bioconcentration Factor : 0.918
IGC50 : 5.219
LC50FM : 7.056
LC50DM : 6.203
NR-AR : 0.008
NR-AR-LBD: 0.006
NR-AhR : 0.057
NR-Aromatase : 0.973
NR-ER : 0.137
NR-ER-LBD : 0.083
NR-PPAR-gamma : 0.422
SR-ARE : 0.714
SR-ATAD5 : 0.033
SR-HSE : 0.429
SR-MMP : 0.96
SR-p53 : 0.904
Acute/Aquatic Toxicity Rule : 5
Genotoxic Carcinogenicity Rule : 6
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 3
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 2
EXCRETION
CL : 7.021
t1/2 : 0.006
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