Canonical Smiles : CC(=O)OC1CC(C23COC(C1(C2CC(C4(C3C(=O)C(C5(C4C(=O)CC5C6=COC=C6)C)O)C)O)C)O)O
Inchi Key : JOQZKEFBHIMDMX-KWLIUPJOSA-N
IUPAC : [(1S,2S,4R,5S,6S,9S,10S,11R,13R,14S,15R,18S,20R)-6-(furan-3-yl)-4,11,15,18-tetrahydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate
Pubchem ID : 101672375
Smiles : CC(=O)OC1CC(C23COC(C1(C2CC(C4(C3C(=O)C(C5(C4C(=O)CC5C6=COC=C6)C)O)C)O)C)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 532.23
Volume : 516.225
Density : 1.031
nHA : 10
nHD : 4
nRot : 3
nRing : 6
Max Ring : 8
nHet: 10
fChar : 0
nRig : 32
Flexibility : 0.094
Stereo Centers : 13
TPSA : 163.73
logS : -4.116
logP: 0.63
logD7.4 : 0.525
ABSORPTION
Caco-2 Permeability : -5.299
MDCK Permeability : 0.000106227
Pgp-inhibitor : 0.039
Pgp-substrate : 0.997
HIA : 0.702
F20% : 0.357
F30% : 0.804
DISTRIBUTION
PPB : 0.432345
VD : 1.002
BBB Penetration : 0.556
Fu : 0.480144
METABOLISM
CYP 1A2 inhibitor : 0.001
CYP 1A2 substrate : 0.087
CYP 2C19 inhibitor : 0.002
CYP 2C19 substrate : 0.289
CYP 2C9 inhibitor : 0.004
CYP 2C9 substrate : 0.059
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.119
CYP 3A4 inhibitor : 0.052
CYP 3A4 substrate : 0.21
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MEDICINAL CHEMISTRY
QED : 0.403
SAscore : 6.463
Fsp : 0.75
MCE-18 : 158.837
NPscore : 3.142
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.005
H-HT : 0.198
DILI : 0.132
AMES Toxicity : 0.059
Rat Oral Acute Toxicity : 0.936
FDAMDD : 0.914
Skin Sensitization : 0.011
Carcinogencity : 0.073
Eye Corrosion : 0.003
Eye Irritation : 0.016
Respiratory Toxicity : 0.983
Bioconcentration Factor : 0.854
IGC50 : 4.397
LC50FM : 6.788
LC50DM : 7.834
NR-AR : 0.297
NR-AR-LBD: 0.164
NR-AhR : 0.022
NR-Aromatase : 0.007
NR-ER : 0.083
NR-ER-LBD : 0.036
NR-PPAR-gamma : 0.503
SR-ARE : 0.035
SR-ATAD5 : 0.096
SR-HSE : 0.006
SR-MMP : 0.894
SR-p53 : 0.101
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.739
t1/2 : 0.102
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