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Plant List having: 2α, 3β, 19α, 23-tetrahydroxyurs-12-en-28-oic acid | 1 | Mussaenda roxburghii |
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Details of : 2α, 3β, 19α, 23-tetrahydroxyurs-12-en-28-oic acid
Canonical Smiles : CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1(C)O)C)C(=O)O
Inchi Key : YCOKATFNRPZIIU-NIZSJLHKSA-N
IUPAC : (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Pubchem ID : 490367
Smiles : CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1(C)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 504.35
Volume : 532.122
Density : 0.948
nHA : 6
nHD : 5
nRot : 2
nRing : 5
Max Ring : 22
nHet: 6
fChar : 0
nRig : 27
Flexibility : 0.074
Stereo Centers : 12
TPSA : 118.22
logS : -3.424
logP: 3.23
logD7.4 : 2.908
ABSORPTION
Caco-2 Permeability : -5.507
MDCK Permeability : 0.0000211054
Pgp-inhibitor : 0.005
Pgp-substrate : 0.002
HIA : 0.464
F20% : 0.012
F30% : 0.055
DISTRIBUTION
PPB : 0.94187
VD : 0.605
BBB Penetration : 0.902
Fu : 0.0502616
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.585
CYP 2C19 inhibitor : 0.003
CYP 2C19 substrate : 0.887
CYP 2C9 inhibitor : 0.029
CYP 2C9 substrate : 0.151
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.131
CYP 3A4 inhibitor : 0.096
CYP 3A4 substrate : 0.131
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MEDICINAL CHEMISTRY
QED : 0.361
SAscore : 5.17
Fsp : 0.9
MCE-18 : 110.772
NPscore : 3.343
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.001
H-HT : 0.2
DILI : 0.016
AMES Toxicity : 0.034
Rat Oral Acute Toxicity : 0.178
FDAMDD : 0.23
Skin Sensitization : 0.008
Carcinogencity : 0.041
Eye Corrosion : 0.003
Eye Irritation : 0.021
Respiratory Toxicity : 0.978
Bioconcentration Factor : 0.473
IGC50 : 4.352
LC50FM : 5.171
LC50DM : 5.327
NR-AR : 0.021
NR-AR-LBD: 0.028
NR-AhR : 0.001
NR-Aromatase : 0.891
NR-ER : 0.098
NR-ER-LBD : 0.034
NR-PPAR-gamma : 0.611
SR-ARE : 0.544
SR-ATAD5 : 0.025
SR-HSE : 0.369
SR-MMP : 0.943
SR-p53 : 0.713
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 2.323
t1/2 : 0.076
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