Canonical Smiles : CC1(C2CC(C3(C(C24COC(=O)CC4O1)CCC5(C3=CC(=O)OC5C6=COC=C6)C)C)O)C
Inchi Key : VNNZUOXOSGRYOD-PAAQMEKRSA-N
IUPAC : (1S,7S,10R,12R,13R,18R,19R)-18-(furan-3-yl)-12-hydroxy-9,9,13,19-tetramethyl-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicos-14-ene-5,16-dione
Pubchem ID : 196266
Smiles : CC1(C)OC2CC(=O)OCC23C1CC(O)C1(C)C2=CC(=O)OC(c4ccoc4)C2(C)CCC13
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 456.21
Volume : 455.263
Density : 1.002
nHA : 7
nHD : 1
nRot : 1
nRing : 6
Max Ring : 21
nHet: 7
fChar : 0
nRig : 32
Flexibility : 0.031
Stereo Centers : 8
TPSA : 95.2
logS : -4.54
logP: 2.709
logD7.4 : 2.724
ABSORPTION
Caco-2 Permeability : -5.156
MDCK Permeability : 0.0000316281
Pgp-inhibitor : 0.997
Pgp-substrate : 0.234
HIA : 0.029
F20% : 0.933
F30% : 0.422
DISTRIBUTION
PPB : 0.920786
VD : 1.776
BBB Penetration : 0.987
Fu : 0.145636
METABOLISM
CYP 1A2 inhibitor : 0.007
CYP 1A2 substrate : 0.281
CYP 2C19 inhibitor : 0.185
CYP 2C19 substrate : 0.756
CYP 2C9 inhibitor : 0.358
CYP 2C9 substrate : 0.048
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.104
CYP 3A4 inhibitor : 0.583
CYP 3A4 substrate : 0.599
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MEDICINAL CHEMISTRY
QED : 0.644
SAscore : 5.735
Fsp : 0.692
MCE-18 : 180.818
NPscore : 3.601
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 : 0.256
H-HT : 0.112
DILI : 0.089
AMES Toxicity : 0.04
Rat Oral Acute Toxicity : 0.947
FDAMDD : 0.878
Skin Sensitization : 0.025
Carcinogencity : 0.748
Eye Corrosion : 0.003
Eye Irritation : 0.257
Respiratory Toxicity : 0.981
Bioconcentration Factor : 1.252
IGC50 : 4.815
LC50FM : 6.534
LC50DM : 6.448
NR-AR : 0.904
NR-AR-LBD: 0.853
NR-AhR : 0.005
NR-Aromatase : 0.565
NR-ER : 0.602
NR-ER-LBD : 0.718
NR-PPAR-gamma : 0.961
SR-ARE : 0.243
SR-ATAD5 : 0.243
SR-HSE : 0.162
SR-MMP : 0.785
SR-p53 : 0.818
Acute/Aquatic Toxicity Rule : 7
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 12.306
t1/2 : 0.112
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