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Details of : Matteucinol-7-Rhamnoside
Canonical Smiles : c1(c(c(c2c(c1C)O[C@@H](CC2=O)c1ccc(cc1)OC)O)C)O[C@@H]1O[C@@H]([C@@H]([C@H]([C@H]1O)O)O)C
Inchi Key : CTDNOUIWUPDGPS-KAMDSGEVNA-N
IUPAC :
Pubchem ID :
Smiles : COc1ccc([C@@H]2CC(=O)c3c(O)c(C)c(O[C@@H]4O[C@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(C)c3O2)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 460.17
Volume : 450.091
Density : 1.022
nHA : 9
nHD : 4
nRot : 4
nRing : 4
Max Ring : 10
nHet: 9
fChar : 0
nRig : 24
Flexibility : 0.167
Stereo Centers : 6
TPSA : 134.91
logS : -3.833
logP: 3.562
logD7.4 : 1.786
ABSORPTION
Caco-2 Permeability : -5.877
MDCK Permeability : 0.0000130305
Pgp-inhibitor : 0.031
Pgp-substrate : 0.988
HIA : 0.009
F20% : 0.001
F30% : 0.023
DISTRIBUTION
PPB : 0.945786
VD : 1.018
BBB Penetration : 0.092
Fu : 0.0510992
METABOLISM
CYP 1A2 inhibitor : 0.051
CYP 1A2 substrate : 0.676
CYP 2C19 inhibitor : 0.207
CYP 2C19 substrate : 0.808
CYP 2C9 inhibitor : 0.346
CYP 2C9 substrate : 0.836
CYP 2D6 inhibitor : 0.286
CYP 2D6 substrate : 0.379
CYP 3A4 inhibitor : 0.279
CYP 3A4 substrate : 0.261
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MEDICINAL CHEMISTRY
QED : 0.54
SAscore : 4.123
Fsp : 0.458
MCE-18 : 91.8
NPscore : 2.024
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.044
H-HT : 0.321
DILI : 0.947
AMES Toxicity : 0.172
Rat Oral Acute Toxicity : 0.661
FDAMDD : 0.071
Skin Sensitization : 0.797
Carcinogencity : 0.163
Eye Corrosion : 0.003
Eye Irritation : 0.073
Respiratory Toxicity : 0.597
Bioconcentration Factor : 1.697
IGC50 : 4.836
LC50FM : 7.336
LC50DM : 7.492
NR-AR : 0.044
NR-AR-LBD: 0.168
NR-AhR : 0.8
NR-Aromatase : 0.809
NR-ER : 0.138
NR-ER-LBD : 0.027
NR-PPAR-gamma : 0.229
SR-ARE : 0.553
SR-ATAD5 : 0.036
SR-HSE : 0.132
SR-MMP : 0.851
SR-p53 : 0.922
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.645
t1/2 : 0.143
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