Canonical Smiles : CC(=O)OC1CC(C23COC(C1(C2CC(C4(C3C(=O)C(C5(C46C(O6)CC5C7=COC=C7)C)OC(=O)C)C)O)C)O)O
Inchi Key : NAHTXVIXCMUDLF-RFNFAWMESA-N
IUPAC : [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16R,19S,21R)-4-acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate
Pubchem ID : 9851101
Smiles : CC(=O)OC1CC(C23COC(C1(C2CC(C4(C3C(=O)C(C5(C46C(O6)CC5C7=COC=C7)C)OC(=O)C)C)O)C)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 574.24
Volume : 551.051
Density : 1.042
nHA : 11
nHD : 3
nRot : 5
nRing : 7
Max Ring : 8
nHet: 11
fChar : 0
nRig : 34
Flexibility : 0.147
Stereo Centers : 14
TPSA : 165.26
logS : -3.492
logP: 1.208
logD7.4 : 0.921
ABSORPTION
Caco-2 Permeability : -5.322
MDCK Permeability : 0.0000774856
Pgp-inhibitor : 0.682
Pgp-substrate : 0.996
HIA : 0.609
F20% : 0.504
F30% : 0.889
DISTRIBUTION
PPB : 0.348513
VD : 1.274
BBB Penetration : 0.718
Fu : 0.522486
METABOLISM
CYP 1A2 inhibitor : 0.001
CYP 1A2 substrate : 0.052
CYP 2C19 inhibitor : 0.002
CYP 2C19 substrate : 0.201
CYP 2C9 inhibitor : 0.012
CYP 2C9 substrate : 0.027
CYP 2D6 inhibitor : 0.019
CYP 2D6 substrate : 0.115
CYP 3A4 inhibitor : 0.073
CYP 3A4 substrate : 0.384
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MEDICINAL CHEMISTRY
QED : 0.354
SAscore : 7.047
Fsp : 0.767
MCE-18 : 229.283
NPscore : 3.382
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 : 0.067
H-HT : 0.337
DILI : 0.315
AMES Toxicity : 0.039
Rat Oral Acute Toxicity : 0.987
FDAMDD : 0.949
Skin Sensitization : 0.044
Carcinogencity : 0.054
Eye Corrosion : 0.003
Eye Irritation : 0.028
Respiratory Toxicity : 0.985
Bioconcentration Factor : 1.186
IGC50 : 5.134
LC50FM : 7.301
LC50DM : 7.588
NR-AR : 0.83
NR-AR-LBD: 0.631
NR-AhR : 0.015
NR-Aromatase : 0.102
NR-ER : 0.137
NR-ER-LBD : 0.307
NR-PPAR-gamma : 0.929
SR-ARE : 0.044
SR-ATAD5 : 0.191
SR-HSE : 0.027
SR-MMP : 0.966
SR-p53 : 0.925
Acute/Aquatic Toxicity Rule : 6
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 6
Non Biodegradable Rule : 3
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 2
EXCRETION
CL : 4.469
t1/2 : 0.068
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