Canonical Smiles : Cc1=C2C(Cc1C3=Coc=C3)Oc4C2(C(C5(C(Cc(C6(C5C4Oc6)C)Oc(=O)C)Oc(=O)C7=Cc=Cc=C7)C)Cc=O)C
Inchi Key : Xdnozuonmsetbv-Uidgwxilsa-N
IUPAC : [(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-Acetyloxy-6-(Furan-3-Yl)-7,9,11,15-Tetramethyl-10-(2-Oxoethyl)-3,17-Dioxapentacyclo[9.6.1.02,9.04,8.015,18]Octadec-7-En-12-Yl] Benzoate
Pubchem ID : 101683091
Smiles : CC(=O)OC1CC(OC(=O)c2ccccc2)C2(C)C3C(OCC13C)C1OC3CC(c4ccoc4)C(C)=C3C1(C)C2CC=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 588.27
Volume : 600.614
Density : 0.979
nHA : 8
nHD : 0
nRot : 8
nRing : 7
Max Ring : 17
nHet: 8
fChar : 0
nRig : 36
Flexibility : 0.222
Stereo Centers : 11
TPSA : 101.27
logS : -4.86
logP: 3.84
logD7.4 : 4.3
ABSORPTION
Caco-2 Permeability : -5.063
MDCK Permeability : 0.0000394241
Pgp-inhibitor : 0.999
Pgp-substrate : 0.95
HIA : 0.012
F20% : 0.564
F30% : 0.946
DISTRIBUTION
PPB : 0.932792
VD : 2.959
BBB Penetration : 0.901
Fu : 0.0563959
METABOLISM
CYP 1A2 inhibitor : 0.006
CYP 1A2 substrate : 0.118
CYP 2C19 inhibitor : 0.06
CYP 2C19 substrate : 0.222
CYP 2C9 inhibitor : 0.263
CYP 2C9 substrate : 0.06
CYP 2D6 inhibitor : 0.031
CYP 2D6 substrate : 0.141
CYP 3A4 inhibitor : 0.412
CYP 3A4 substrate : 0.657
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MEDICINAL CHEMISTRY
QED : 0.242
SAscore : 5.382
Fsp : 0.571
MCE-18 : 154.4
NPscore : 2.96
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 : 0.027
H-HT : 0.215
DILI : 0.347
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.979
FDAMDD : 0.938
Skin Sensitization : 0.044
Carcinogencity : 0.054
Eye Corrosion : 0.003
Eye Irritation : 0.021
Respiratory Toxicity : 0.967
Bioconcentration Factor : 3.045
IGC50 : 5.585
LC50FM : 7.507
LC50DM : 7.136
NR-AR : 0.017
NR-AR-LBD: 0.431
NR-AhR : 0.004
NR-Aromatase : 0.896
NR-ER : 0.627
NR-ER-LBD : 0.808
NR-PPAR-gamma : 0.958
SR-ARE : 0.404
SR-ATAD5 : 0.087
SR-HSE : 0.748
SR-MMP : 0.955
SR-p53 : 0.941
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 3
EXCRETION
CL : 15.225
t1/2 : 0.009
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