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Details of : 12-Ursene-3,16,22-triol
Canonical Smiles : CC1CC(C2(C(CC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)O)C)O
Inchi Key : BEGONBGYCMTFIR-RZAVEIDBSA-N
IUPAC : (3S,4aR,6aR,6bS,8S,8aR,9S,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8,9-triol
Pubchem ID : 46872956
Smiles : CC1CC(O)C2(C)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 458.38
Volume : 508.388
Density : 0.902
nHA : 3
nHD : 3
nRot : 0
nRing : 5
Max Ring : 22
nHet: 3
fChar : 0
nRig : 26
Flexibility : 0
Stereo Centers : 12
TPSA : 60.69
logS : -4.048
logP: 4.971
logD7.4 : 4.641
ABSORPTION
Caco-2 Permeability : -4.817
MDCK Permeability : 0.0000158682
Pgp-inhibitor : 0.787
Pgp-substrate : 0.005
HIA : 0.02
F20% : 0.05
F30% : 0.637
DISTRIBUTION
PPB : 0.938791
VD : 1.295
BBB Penetration : 0.979
Fu : 0.0353824
METABOLISM
CYP 1A2 inhibitor : 0.008
CYP 1A2 substrate : 0.245
CYP 2C19 inhibitor : 0.016
CYP 2C19 substrate : 0.952
CYP 2C9 inhibitor : 0.081
CYP 2C9 substrate : 0.249
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.304
CYP 3A4 inhibitor : 0.188
CYP 3A4 substrate : 0.534
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MEDICINAL CHEMISTRY
QED : 0.392
SAscore : 5.062
Fsp : 0.933
MCE-18 : 104.897
NPscore : 3.112
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.002
H-HT : 0.145
DILI : 0.01
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.259
FDAMDD : 0.798
Skin Sensitization : 0.016
Carcinogencity : 0.011
Eye Corrosion : 0.003
Eye Irritation : 0.023
Respiratory Toxicity : 0.975
Bioconcentration Factor : 3.357
IGC50 : 5.391
LC50FM : 6.645
LC50DM : 6.867
NR-AR : 0.001
NR-AR-LBD: 0.004
NR-AhR : 0
NR-Aromatase : 0.554
NR-ER : 0.423
NR-ER-LBD : 0.889
NR-PPAR-gamma : 0.123
SR-ARE : 0.205
SR-ATAD5 : 0.002
SR-HSE : 0.141
SR-MMP : 0.981
SR-p53 : 0.126
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 : 16.551
t1/2 : 0.016
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