Canonical Smiles : CC(=O)OC1CC(=O)OC(C2C1(C3CCC4(C(OC(=O)C5C4(C3(C(=O)C2)C)O5)C6=CC(OC6=O)O)C)C)(C)C
Inchi Key : ZYTRZCSXUOZYBK-OSQFVGJVSA-N
IUPAC : [(1R,2R,4S,7R,8S,11R,12R,18R)-7-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate
Pubchem ID : 101127372
Smiles : CC(=O)OC1CC(=O)OC(C)(C)C2CC(=O)C3(C)C(CCC4(C)C(c5cc(O)oc5O)OC(=O)C5OC543)C12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 546.21
Volume : 522.379
Density : 1.046
nHA : 11
nHD : 2
nRot : 3
nRing : 6
Max Ring : 20
nHet: 11
fChar : 0
nRig : 33
Flexibility : 0.091
Stereo Centers : 9
TPSA : 162.1
logS : -4.149
logP: 2.735
logD7.4 : 1.758
ABSORPTION
Caco-2 Permeability : -5.372
MDCK Permeability : 0.0000290112
Pgp-inhibitor : 0.157
Pgp-substrate : 0.027
HIA : 0.456
F20% : 0.951
F30% : 0.968
DISTRIBUTION
PPB : 0.772274
VD : 0.431
BBB Penetration : 0.91
Fu : 0.305903
METABOLISM
CYP 1A2 inhibitor : 0.003
CYP 1A2 substrate : 0.126
CYP 2C19 inhibitor : 0.009
CYP 2C19 substrate : 0.245
CYP 2C9 inhibitor : 0.051
CYP 2C9 substrate : 0.089
CYP 2D6 inhibitor : 0.025
CYP 2D6 substrate : 0.112
CYP 3A4 inhibitor : 0.069
CYP 3A4 substrate : 0.328
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MEDICINAL CHEMISTRY
QED : 0.318
SAscore : 5.917
Fsp : 0.714
MCE-18 : 206.25
NPscore : 2.683
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0
H-HT : 0.055
DILI : 0.738
AMES Toxicity : 0.151
Rat Oral Acute Toxicity : 0.921
FDAMDD : 0.124
Skin Sensitization : 0.029
Carcinogencity : 0.212
Eye Corrosion : 0.003
Eye Irritation : 0.26
Respiratory Toxicity : 0.919
Bioconcentration Factor : 0.335
IGC50 : 4.678
LC50FM : 6.052
LC50DM : 6.242
NR-AR : 0.319
NR-AR-LBD: 0.547
NR-AhR : 0.052
NR-Aromatase : 0.59
NR-ER : 0.416
NR-ER-LBD : 0.688
NR-PPAR-gamma : 0.778
SR-ARE : 0.56
SR-ATAD5 : 0.226
SR-HSE : 0.166
SR-MMP : 0.955
SR-p53 : 0.931
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 5
Non Biodegradable Rule : 4
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 2
EXCRETION
CL : 12.343
t1/2 : 0.251
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