Canonical Smiles : CC1C2C(CC3(C(O3)C4C(O4)C5=CC2OC5=O)C)OC1=O
Inchi Key : UOQXZMNXWXQCJU-XMOWUHPBSA-N
IUPAC : (2R,4R,5S,7S,9S,12R,13R,14R)-7,12-dimethyl-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione
Pubchem ID : 442200
Smiles : CC1C(=O)OC2CC3(C)OC3C3OC3c3cc(oc3O)C21
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 292.09
Volume : 270.046
Density : 1.082
nHA : 6
nHD : 1
nRot : 0
nRing : 5
Max Ring : 16
nHet: 6
fChar : 0
nRig : 22
Flexibility : 0
Stereo Centers : 7
TPSA : 84.73
logS : -2.658
logP: 1.189
logD7.4 : 1.295
ABSORPTION
Caco-2 Permeability : -5.127
MDCK Permeability : 0.0000163745
Pgp-inhibitor : 0.006
Pgp-substrate : 0.003
HIA : 0.008
F20% : 0.008
F30% : 0.98
DISTRIBUTION
PPB : 0.73477
VD : 1.489
BBB Penetration : 0.559
Fu : 0.374017
METABOLISM
CYP 1A2 inhibitor : 0.022
CYP 1A2 substrate : 0.65
CYP 2C19 inhibitor : 0.026
CYP 2C19 substrate : 0.842
CYP 2C9 inhibitor : 0.014
CYP 2C9 substrate : 0.082
CYP 2D6 inhibitor : 0.013
CYP 2D6 substrate : 0.259
CYP 3A4 inhibitor : 0.047
CYP 3A4 substrate : 0.438
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MEDICINAL CHEMISTRY
QED : 0.578
SAscore : 6.263
Fsp : 0.667
MCE-18 : 101.92
NPscore : 2.667
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.005
H-HT : 0.273
DILI : 0.908
AMES Toxicity : 0.028
Rat Oral Acute Toxicity : 0.957
FDAMDD : 0.167
Skin Sensitization : 0.069
Carcinogencity : 0.577
Eye Corrosion : 0.003
Eye Irritation : 0.017
Respiratory Toxicity : 0.311
Bioconcentration Factor : 0.691
IGC50 : 3.783
LC50FM : 4.967
LC50DM : 5.21
NR-AR : 0.016
NR-AR-LBD: 0.302
NR-AhR : 0.012
NR-Aromatase : 0.768
NR-ER : 0.075
NR-ER-LBD : 0.535
NR-PPAR-gamma : 0.843
SR-ARE : 0.565
SR-ATAD5 : 0.9
SR-HSE : 0.549
SR-MMP : 0.687
SR-p53 : 0.888
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 2
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 3
EXCRETION
CL : 14.733
t1/2 : 0.139
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