Canonical Smiles : CC1=C2C(CC1C3=COC=C3)OC(=O)CC4C2(C(C5C6C4(C(CC(C6(CO5)C)OC(=O)C)OC(=O)C)C)OC(=O)C7=CC=CC=C7)C
Inchi Key : ASXOZSKFUKLCDP-SDSCJSQRSA-N
IUPAC : [(1R,2R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-4-oxo-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] benzoate
Pubchem ID : 44584371
Smiles : CC(=O)OC1CC(OC(C)=O)C2(C)C3C(OCC13C)C(OC(=O)c1ccccc1)C1(C)C3=C(C)C(c4ccoc4)CC3OC(=O)CC12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 646.28
Volume : 650.15
Density : 0.994
nHA : 10
nHD : 0
nRot : 8
nRing : 7
Max Ring : 19
nHet: 10
fChar : 0
nRig : 39
Flexibility : 0.205
Stereo Centers : 11
TPSA : 127.57
logS : -4.786
logP: 4.043
logD7.4 : 3.972
ABSORPTION
Caco-2 Permeability : -5.116
MDCK Permeability : 0.0000856056
Pgp-inhibitor : 1
Pgp-substrate : 0.989
HIA : 0.022
F20% : 0.839
F30% : 0.973
DISTRIBUTION
PPB : 0.983797
VD : 3.095
BBB Penetration : 0.681
Fu : 0.0605398
METABOLISM
CYP 1A2 inhibitor : 0.007
CYP 1A2 substrate : 0.065
CYP 2C19 inhibitor : 0.054
CYP 2C19 substrate : 0.113
CYP 2C9 inhibitor : 0.264
CYP 2C9 substrate : 0.082
CYP 2D6 inhibitor : 0.024
CYP 2D6 substrate : 0.071
CYP 3A4 inhibitor : 0.366
CYP 3A4 substrate : 0.705
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MEDICINAL CHEMISTRY
QED : 0.232
SAscore : 5.417
Fsp : 0.568
MCE-18 : 161.793
NPscore : 2.69
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.033
H-HT : 0.754
DILI : 0.902
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.986
FDAMDD : 0.935
Skin Sensitization : 0.017
Carcinogencity : 0.033
Eye Corrosion : 0.003
Eye Irritation : 0.014
Respiratory Toxicity : 0.921
Bioconcentration Factor : 2.573
IGC50 : 5.525
LC50FM : 7.693
LC50DM : 7.409
NR-AR : 0.08
NR-AR-LBD: 0.394
NR-AhR : 0.015
NR-Aromatase : 0.368
NR-ER : 0.288
NR-ER-LBD : 0.808
NR-PPAR-gamma : 0.934
SR-ARE : 0.285
SR-ATAD5 : 0.122
SR-HSE : 0.706
SR-MMP : 0.97
SR-p53 : 0.925
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 11.457
t1/2 : 0.017
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