Canonical Smiles : CC1C(C(C2(C(O1)OC3CC4CCC5C(C4(CC3O2)C=O)CCC6(C5(CCC6C7=CC(=O)OC7)O)C)O)O)O
Inchi Key : LYSHVSOMKBORDM-UHFFFAOYSA-N
IUPAC : 8,9,10,22-tetrahydroxy-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]pentacosane-14-carbaldehyde
Pubchem ID : 30101
Smiles : CC1C(C(C2(C(O1)OC3CC4CCC5C(C4(CC3O2)C=O)CCC6(C5(CCC6C7=CC(=O)OC7)O)C)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 548.26
Volume : 530.238
Density : 1.034
nHA : 10
nHD : 5
nRot : 2
nRing : 7
Max Ring : 25
nHet: 10
fChar : 0
nRig : 36
Flexibility : 0.056
Stereo Centers : 14
TPSA : 159.05
logS : -3.413
logP: 1.646
logD7.4 : 2.678
ABSORPTION
Caco-2 Permeability : -5.41
MDCK Permeability : 0.0000197796
Pgp-inhibitor : 0.032
Pgp-substrate : 0.077
HIA : 0.939
F20% : 0.854
F30% : 0.788
DISTRIBUTION
PPB : 0.761732
VD : 1.855
BBB Penetration : 0.996
Fu : 0.0979715
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.93
CYP 2C19 inhibitor : 0.005
CYP 2C19 substrate : 0.231
CYP 2C9 inhibitor : 0.012
CYP 2C9 substrate : 0.13
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.209
CYP 3A4 inhibitor : 0.284
CYP 3A4 substrate : 0.109
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MEDICINAL CHEMISTRY
QED : 0.273
SAscore : 5.827
Fsp : 0.828
MCE-18 : 172.358
NPscore : 2.977
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 : 0.099
H-HT : 0.23
DILI : 0.029
AMES Toxicity : 0.295
Rat Oral Acute Toxicity : 0.969
FDAMDD : 0.878
Skin Sensitization : 0.17
Carcinogencity : 0.751
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.959
Bioconcentration Factor : 0.884
IGC50 : 4.502
LC50FM : 5.78
LC50DM : 5.752
NR-AR : 0.028
NR-AR-LBD: 0.881
NR-AhR : 0.001
NR-Aromatase : 0.916
NR-ER : 0.483
NR-ER-LBD : 0.253
NR-PPAR-gamma : 0.92
SR-ARE : 0.746
SR-ATAD5 : 0.487
SR-HSE : 0.795
SR-MMP : 0.968
SR-p53 : 0.97
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 : 2
EXCRETION
CL : 9.624
t1/2 : 0.056
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