Canonical Smiles : C1=C2C(=C(C(=C1O)O)O)C3=C4C(=C(C(=C3O)O)O)C5=C6C(=C(C(=C5O)O)O)C(C(C(C(C(Oc2=O)Co)O)Oc4=O)Oc6=O)O
Inchi Key : Ppuhuwsvcujgtd-Uhfffaoysa-N
IUPAC : 7,8,9,12,13,14,17,18,19,25,29-Undecahydroxy-24-(Hydroxymethyl)-3,23,26-Trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]Nonacosa-5(10),6,8,11,13,15(28),16,18,20-Nonaene-4,22,27-Trione
Pubchem ID : 99973
Smiles : O=C1OC(CO)C(O)C2OC(=O)c3c(c(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)OC2C4O)-c2c1cc(O)c(O)c2O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 632.06
Volume : 550.796
Density : 1.148
nHA : 18
nHD : 12
nRot : 1
nRing : 7
Max Ring : 0
nHet: 18
fChar : 0
nRig : 37
Flexibility : 0.027
Stereo Centers : 5
TPSA : 321.66
logS : -2.734
logP: -0.355
logD7.4 : -0.023
ABSORPTION
Caco-2 Permeability : -6.846
MDCK Permeability : 0.00000430538
Pgp-inhibitor : 0.066
Pgp-substrate : 0.012
HIA : 0.999
F20% : 0.853
F30% : 1
DISTRIBUTION
PPB : 0.862402
VD : 0.649
BBB Penetration : 0.002
Fu : 0.22635
METABOLISM
CYP 1A2 inhibitor : 0.015
CYP 1A2 substrate : 0.008
CYP 2C19 inhibitor : 0.003
CYP 2C19 substrate : 0.036
CYP 2C9 inhibitor : 0.011
CYP 2C9 substrate : 0.039
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.089
CYP 3A4 inhibitor : 0.004
CYP 3A4 substrate : 0.004
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MEDICINAL CHEMISTRY
QED : 0.09
SAscore : 6.615
Fsp : 0.222
MCE-18 : 142.03
NPscore : 1.528
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.011
H-HT : 0.044
DILI : 0.99
AMES Toxicity : 0.082
Rat Oral Acute Toxicity : 0
FDAMDD : 0.004
Skin Sensitization : 0.777
Carcinogencity : 0.004
Eye Corrosion : 0.003
Eye Irritation : 0.661
Respiratory Toxicity : 0.002
Bioconcentration Factor : 0.651
IGC50 : 3.604
LC50FM : 4.673
LC50DM : 6.123
NR-AR : 0.001
NR-AR-LBD: 0.002
NR-AhR : 0.812
NR-Aromatase : 0.019
NR-ER : 0.449
NR-ER-LBD : 0.594
NR-PPAR-gamma : 0.027
SR-ARE : 0.138
SR-ATAD5 : 0.147
SR-HSE : 0.282
SR-MMP : 0.96
SR-p53 : 0.924
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 8
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 3
EXCRETION
CL : 3.806
t1/2 : 0.879
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