Canonical Smiles : CCC(C)(C(=O)OC1C2C(C(C3(C4C2(CO3)C(CC5C4(C(C(C=C5C)O)O)C)OC1=O)O)O)C)O
Inchi Key : LZKVXMYVBSNXER-UHFFFAOYSA-N
IUPAC : (4,5,16,17-tetrahydroxy-6,14,18-trimethyl-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl) 2-hydroxy-2-methylbutanoate
Pubchem ID : 3321199
Smiles : CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(O)C(O)C3(C)C3C4(O)OCC23C1C(C)C4O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 496.23
Volume : 478.167
Density : 1.038
nHA : 10
nHD : 5
nRot : 4
nRing : 5
Max Ring : 0
nHet: 10
fChar : 0
nRig : 25
Flexibility : 0.16
Stereo Centers : 13
TPSA : 162.98
logS : -3.384
logP: 1.123
logD7.4 : 0.763
ABSORPTION
Caco-2 Permeability : -5.4
MDCK Permeability : 0.000114657
Pgp-inhibitor : 0.88
Pgp-substrate : 0.998
HIA : 0.884
F20% : 0.593
F30% : 0.977
DISTRIBUTION
PPB : 0.479092
VD : 0.956
BBB Penetration : 0.595
Fu : 0.39372
METABOLISM
CYP 1A2 inhibitor : 0.001
CYP 1A2 substrate : 0.632
CYP 2C19 inhibitor : 0.003
CYP 2C19 substrate : 0.619
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.071
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.12
CYP 3A4 inhibitor : 0.06
CYP 3A4 substrate : 0.226
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MEDICINAL CHEMISTRY
QED : 0.258
SAscore : 6.785
Fsp : 0.84
MCE-18 : 140.739
NPscore : 3.802
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.005
H-HT : 0.776
DILI : 0.803
AMES Toxicity : 0.02
Rat Oral Acute Toxicity : 0.165
FDAMDD : 0.112
Skin Sensitization : 0.008
Carcinogencity : 0.012
Eye Corrosion : 0.003
Eye Irritation : 0.005
Respiratory Toxicity : 0.114
Bioconcentration Factor : 1.114
IGC50 : 3.847
LC50FM : 5.949
LC50DM : 7.096
NR-AR : 0.016
NR-AR-LBD: 0.034
NR-AhR : 0.009
NR-Aromatase : 0.279
NR-ER : 0.076
NR-ER-LBD : 0.059
NR-PPAR-gamma : 0.531
SR-ARE : 0.071
SR-ATAD5 : 0.241
SR-HSE : 0.031
SR-MMP : 0.811
SR-p53 : 0.789
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.178
t1/2 : 0.042
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