Canonical Smiles : Cc1=C(C(=O)C2C3(C(Cc=C(C3=O)Oc)Cc4C2(C1Cc(O4)O)C)C)Oc
Inchi Key : Xavwkoczaffpbv-Ifgflwcjsa-N
IUPAC : (1S,2S,7R,9R,13R,17S)-11-Hydroxy-4,15-Dimethoxy-2,14,17-Trimethyl-10-Oxatetracyclo[7.7.1.02,7.013,17]Heptadeca-4,14-Diene-3,16-Dione
Pubchem ID : 102060704
Smiles : COC1=C(C)C2CC(O)OC3CC4C=CC(OC)C(=O)C4(C)C(C1=O)C32C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 376.19
Volume : 379.742
Density : 0.991
nHA : 6
nHD : 1
nRot : 2
nRing : 4
Max Ring : 16
nHet: 6
fChar : 0
nRig : 22
Flexibility : 0.091
Stereo Centers : 8
TPSA : 82.06
logS : -3.644
logP: 1.407
logD7.4 : 1.257
ABSORPTION
Caco-2 Permeability : -4.72
MDCK Permeability : 0.0000460478
Pgp-inhibitor : 0.993
Pgp-substrate : 0.973
HIA : 0.016
F20% : 0.13
F30% : 0.917
DISTRIBUTION
PPB : 0.48779
VD : 2.277
BBB Penetration : 0.954
Fu : 0.409752
METABOLISM
CYP 1A2 inhibitor : 0.011
CYP 1A2 substrate : 0.913
CYP 2C19 inhibitor : 0.051
CYP 2C19 substrate : 0.827
CYP 2C9 inhibitor : 0.039
CYP 2C9 substrate : 0.029
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.141
CYP 3A4 inhibitor : 0.595
CYP 3A4 substrate : 0.677
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MEDICINAL CHEMISTRY
QED : 0.743
SAscore : 5.38
Fsp : 0.714
MCE-18 : 71.556
NPscore : 2.862
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.003
H-HT : 0.083
DILI : 0.493
AMES Toxicity : 0.119
Rat Oral Acute Toxicity : 0.431
FDAMDD : 0.871
Skin Sensitization : 0.051
Carcinogencity : 0.03
Eye Corrosion : 0.006
Eye Irritation : 0.015
Respiratory Toxicity : 0.976
Bioconcentration Factor : 1.372
IGC50 : 4.974
LC50FM : 6.519
LC50DM : 6.987
NR-AR : 0.002
NR-AR-LBD: 0.014
NR-AhR : 0.027
NR-Aromatase : 0.176
NR-ER : 0.101
NR-ER-LBD : 0.108
NR-PPAR-gamma : 0.077
SR-ARE : 0.03
SR-ATAD5 : 0.024
SR-HSE : 0.015
SR-MMP : 0.648
SR-p53 : 0.791
Acute/Aquatic Toxicity Rule : 5
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 15.172
t1/2 : 0.153
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