Canonical Smiles : Cc(C)C(=O)Oc1C2(C3Cc(C4(C(C3(Co1)C(C(C2Oc(=O)C)Oc(=O)C)O)C(=O)Cc5(C46C(O6)Cc5C7=Coc=C7)C)C)O)C
Inchi Key : Ryohudayjztzof-Uhfffaoysa-N
IUPAC : [20,21-Diacetyloxy-6-(Furan-3-Yl)-12,19-Dihydroxy-5,11,15-Trimethyl-3-Oxo-9,17-Dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]Henicosan-16-Yl] 2-Methylpropanoate
Pubchem ID : 174648
Smiles : CC(=O)OC1C(OC(C)=O)C2(C)C(OC(=O)C(C)C)OCC3(C1O)C2CC(O)C1(C)C3C(=O)CC2(C)C(c3ccoc3)CC3OC321
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 644.28
Volume : 626.389
Density : 1.029
nHA : 12
nHD : 2
nRot : 8
nRing : 7
Max Ring : 8
nHet: 12
fChar : 0
nRig : 35
Flexibility : 0.229
Stereo Centers : 14
TPSA : 171.33
logS : -4.404
logP: 2.274
logD7.4 : 1.679
ABSORPTION
Caco-2 Permeability : -5.333
MDCK Permeability : 0.000080192
Pgp-inhibitor : 0.998
Pgp-substrate : 0.991
HIA : 0.693
F20% : 0.351
F30% : 0.931
DISTRIBUTION
PPB : 0.531148
VD : 1.245
BBB Penetration : 0.583
Fu : 0.454574
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.069
CYP 2C19 inhibitor : 0.004
CYP 2C19 substrate : 0.201
CYP 2C9 inhibitor : 0.036
CYP 2C9 substrate : 0.028
CYP 2D6 inhibitor : 0.041
CYP 2D6 substrate : 0.119
CYP 3A4 inhibitor : 0.438
CYP 3A4 substrate : 0.452
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MEDICINAL CHEMISTRY
QED : 0.273
SAscore : 7.117
Fsp : 0.765
MCE-18 : 234.6
NPscore : 3.268
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.042
H-HT : 0.419
DILI : 0.341
AMES Toxicity : 0.053
Rat Oral Acute Toxicity : 0.979
FDAMDD : 0.877
Skin Sensitization : 0.019
Carcinogencity : 0.108
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.981
Bioconcentration Factor : 1.449
IGC50 : 4.945
LC50FM : 7.008
LC50DM : 7.48
NR-AR : 0.623
NR-AR-LBD: 0.552
NR-AhR : 0.026
NR-Aromatase : 0.493
NR-ER : 0.118
NR-ER-LBD : 0.736
NR-PPAR-gamma : 0.866
SR-ARE : 0.056
SR-ATAD5 : 0.438
SR-HSE : 0.06
SR-MMP : 0.959
SR-p53 : 0.957
Acute/Aquatic Toxicity Rule : 6
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 5
Non Biodegradable Rule : 3
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 2
EXCRETION
CL : 5.76
t1/2 : 0.032
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