Canonical Smiles : Cc1Cc(C2(C(O1)Oc3Cc4Ccc5C(C4(Cc3O2)C=O)Ccc6(C5(Ccc6C7=Cc(=O)Oc7)O)C)O)O
Inchi Key : Owpwfvvpbyfkbg-Nyvhbpefsa-N
IUPAC : (1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,22S,23R)-9,10,22-Trihydroxy-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 : 16142
Smiles : CC1CC(O)C2(O)OC3CC4(C=O)C(CCC5C4CCC4(C)C(c6coc(O)c6)CCC54O)CC3OC2O1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 532.27
Volume : 521.447
Density : 1.021
nHA : 9
nHD : 4
nRot : 2
nRing : 7
Max Ring : 25
nHet: 9
fChar : 0
nRig : 36
Flexibility : 0.056
Stereo Centers : 13
TPSA : 138.82
logS : -3.913
logP: 2.31
logD7.4 : 3.089
ABSORPTION
Caco-2 Permeability : -5.221
MDCK Permeability : 0.0000289906
Pgp-inhibitor : 0.458
Pgp-substrate : 0.024
HIA : 0.78
F20% : 0.593
F30% : 0.488
DISTRIBUTION
PPB : 0.787785
VD : 2.143
BBB Penetration : 0.998
Fu : 0.0642865
METABOLISM
CYP 1A2 inhibitor : 0.003
CYP 1A2 substrate : 0.937
CYP 2C19 inhibitor : 0.008
CYP 2C19 substrate : 0.362
CYP 2C9 inhibitor : 0.02
CYP 2C9 substrate : 0.144
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.262
CYP 3A4 inhibitor : 0.483
CYP 3A4 substrate : 0.248
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MEDICINAL CHEMISTRY
QED : 0.334
SAscore : 5.755
Fsp : 0.828
MCE-18 : 168.528
NPscore : 3.128
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 : 0.169
H-HT : 0.256
DILI : 0.03
AMES Toxicity : 0.144
Rat Oral Acute Toxicity : 0.984
FDAMDD : 0.915
Skin Sensitization : 0.628
Carcinogencity : 0.851
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.96
Bioconcentration Factor : 1.039
IGC50 : 4.561
LC50FM : 5.755
LC50DM : 5.722
NR-AR : 0.029
NR-AR-LBD: 0.924
NR-AhR : 0.001
NR-Aromatase : 0.91
NR-ER : 0.665
NR-ER-LBD : 0.671
NR-PPAR-gamma : 0.958
SR-ARE : 0.799
SR-ATAD5 : 0.532
SR-HSE : 0.846
SR-MMP : 0.975
SR-p53 : 0.98
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 : 12.384
t1/2 : 0.05
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