Canonical Smiles : Cc1Cc(C2(C(O1)Oc3Cc4Ccc5C(C4(Cc3O2)C=O)Ccc6(C5(Ccc6C7=Cc(=O)Oc7)O)C)O)Oc(=O)C
Inchi Key : Oxkmziabkyhlar-Svdybjnlsa-N
IUPAC : [(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,22S,23R)-14-Formyl-10,22-Dihydroxy-7,18-Dimethyl-19-(5-Oxo-2H-Furan-3-Yl)-4,6,11-Trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]Pentacosan-9-Yl] Acetate
Pubchem ID : 441844
Smiles : CC(=O)OC1CC(C)OC2OC3CC4CCC5C(CCC6(C)C(c7coc(O)c7)CCC56O)C4(C=O)CC3OC12O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 574.28
Volume : 562.193
Density : 1.021
nHA : 10
nHD : 3
nRot : 4
nRing : 7
Max Ring : 25
nHet: 10
fChar : 0
nRig : 37
Flexibility : 0.108
Stereo Centers : 13
TPSA : 144.89
logS : -4.202
logP: 2.582
logD7.4 : 3.326
ABSORPTION
Caco-2 Permeability : -5.192
MDCK Permeability : 0.00002704
Pgp-inhibitor : 0.984
Pgp-substrate : 0.007
HIA : 0.497
F20% : 0.113
F30% : 0.426
DISTRIBUTION
PPB : 0.761884
VD : 2.047
BBB Penetration : 0.998
Fu : 0.109485
METABOLISM
CYP 1A2 inhibitor : 0.003
CYP 1A2 substrate : 0.836
CYP 2C19 inhibitor : 0.009
CYP 2C19 substrate : 0.276
CYP 2C9 inhibitor : 0.033
CYP 2C9 substrate : 0.12
CYP 2D6 inhibitor : 0.019
CYP 2D6 substrate : 0.212
CYP 3A4 inhibitor : 0.508
CYP 3A4 substrate : 0.345
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MEDICINAL CHEMISTRY
QED : 0.278
SAscore : 5.742
Fsp : 0.806
MCE-18 : 170.357
NPscore : 3.061
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.115
H-HT : 0.255
DILI : 0.094
AMES Toxicity : 0.24
Rat Oral Acute Toxicity : 0.983
FDAMDD : 0.903
Skin Sensitization : 0.229
Carcinogencity : 0.781
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.954
Bioconcentration Factor : 1.143
IGC50 : 4.712
LC50FM : 6.128
LC50DM : 5.896
NR-AR : 0.043
NR-AR-LBD: 0.927
NR-AhR : 0.002
NR-Aromatase : 0.896
NR-ER : 0.625
NR-ER-LBD : 0.72
NR-PPAR-gamma : 0.971
SR-ARE : 0.767
SR-ATAD5 : 0.735
SR-HSE : 0.895
SR-MMP : 0.972
SR-p53 : 0.988
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 4
EXCRETION
CL : 7.228
t1/2 : 0.051
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