Canonical Smiles : Cc(=O)Oc1Cc2C(C(=O)C=Cc2(C3C1(C45C(O4)C(=O)Oc(C5(Cc3)C)C6=Coc=C6)C)C)(C)C
Inchi Key : Yjxdgwunrylinj-Bhapsihvsa-N
IUPAC : [(1S,2R,4S,7S,8S,11R,12R,17R,19R)-7-(Furan-3-Yl)-1,8,12,16,16-Pentamethyl-5,15-Dioxo-3,6-Dioxapentacyclo[9.8.0.02,4.02,8.012,17]Nonadec-13-En-19-Yl] Acetate
Pubchem ID : 12004512
Smiles : CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(c4ccoc4)OC(=O)C4OC43C12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 482.23
Volume : 487.218
Density : 0.99
nHA : 7
nHD : 0
nRot : 3
nRing : 6
Max Ring : 19
nHet: 7
fChar : 0
nRig : 31
Flexibility : 0.097
Stereo Centers : 9
TPSA : 95.34
logS : -4.966
logP: 3.677
logD7.4 : 3.696
ABSORPTION
Caco-2 Permeability : -5.164
MDCK Permeability : 0.000015812
Pgp-inhibitor : 0.999
Pgp-substrate : 0
HIA : 0.007
F20% : 0.844
F30% : 0.358
DISTRIBUTION
PPB : 0.917113
VD : 2.487
BBB Penetration : 0.594
Fu : 0.124137
METABOLISM
CYP 1A2 inhibitor : 0.023
CYP 1A2 substrate : 0.193
CYP 2C19 inhibitor : 0.139
CYP 2C19 substrate : 0.782
CYP 2C9 inhibitor : 0.516
CYP 2C9 substrate : 0.033
CYP 2D6 inhibitor : 0.05
CYP 2D6 substrate : 0.096
CYP 3A4 inhibitor : 0.702
CYP 3A4 substrate : 0.717
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MEDICINAL CHEMISTRY
QED : 0.45
SAscore : 5.569
Fsp : 0.679
MCE-18 : 191.234
NPscore : 3.339
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.054
H-HT : 0.159
DILI : 0.177
AMES Toxicity : 0.022
Rat Oral Acute Toxicity : 0.97
FDAMDD : 0.944
Skin Sensitization : 0.073
Carcinogencity : 0.346
Eye Corrosion : 0.003
Eye Irritation : 0.399
Respiratory Toxicity : 0.975
Bioconcentration Factor : 2.09
IGC50 : 5.25
LC50FM : 7.149
LC50DM : 6.723
NR-AR : 0.86
NR-AR-LBD: 0.822
NR-AhR : 0.005
NR-Aromatase : 0.847
NR-ER : 0.676
NR-ER-LBD : 0.752
NR-PPAR-gamma : 0.945
SR-ARE : 0.235
SR-ATAD5 : 0.163
SR-HSE : 0.248
SR-MMP : 0.868
SR-p53 : 0.888
Acute/Aquatic Toxicity Rule : 5
Genotoxic Carcinogenicity Rule : 6
Non Genotoxic Carcinogenicity Rule : 2
Skin Sensitization Rule : 6
Non Biodegradable Rule : 3
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 4
EXCRETION
CL : 8.676
t1/2 : 0.039
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