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Plant List having: Cycloart-25-Ene-3,24,27-Triol | 1 | Mangifera indica |
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Details of : Cycloart-25-Ene-3,24,27-Triol
Canonical Smiles : CC(CCC(C(=C)CO)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
Inchi Key : FAQBQOGZHZJYRV-UHFFFAOYSA-N
IUPAC : 6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylideneheptane-1,3-diol
Pubchem ID : 14314551
Smiles : C=C(CO)C(O)CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 458.38
Volume : 508.388
Density : 0.902
nHA : 3
nHD : 3
nRot : 6
nRing : 5
Max Ring : 18
nHet: 3
fChar : 0
nRig : 23
Flexibility : 0.261
Stereo Centers : 10
TPSA : 60.69
logS : -4.454
logP: 4.533
logD7.4 : 4.342
ABSORPTION
Caco-2 Permeability : -4.872
MDCK Permeability : 0.0000200231
Pgp-inhibitor : 0.014
Pgp-substrate : 0
HIA : 0.009
F20% : 0.345
F30% : 0.292
DISTRIBUTION
PPB : 0.940519
VD : 1.195
BBB Penetration : 0.699
Fu : 0.0371918
METABOLISM
CYP 1A2 inhibitor : 0.009
CYP 1A2 substrate : 0.28
CYP 2C19 inhibitor : 0.023
CYP 2C19 substrate : 0.881
CYP 2C9 inhibitor : 0.091
CYP 2C9 substrate : 0.169
CYP 2D6 inhibitor : 0.013
CYP 2D6 substrate : 0.539
CYP 3A4 inhibitor : 0.323
CYP 3A4 substrate : 0.38
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MEDICINAL CHEMISTRY
QED : 0.421
SAscore : 5.703
Fsp : 0.933
MCE-18 : 133.966
NPscore : 3.353
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 : 0.045
H-HT : 0.281
DILI : 0.01
AMES Toxicity : 0.055
Rat Oral Acute Toxicity : 0.189
FDAMDD : 0.873
Skin Sensitization : 0.535
Carcinogencity : 0.042
Eye Corrosion : 0.003
Eye Irritation : 0.087
Respiratory Toxicity : 0.967
Bioconcentration Factor : 2.959
IGC50 : 5.047
LC50FM : 6.514
LC50DM : 5.654
NR-AR : 0.026
NR-AR-LBD: 0.118
NR-AhR : 0
NR-Aromatase : 0.507
NR-ER : 0.224
NR-ER-LBD : 0.606
NR-PPAR-gamma : 0.29
SR-ARE : 0.269
SR-ATAD5 : 0.003
SR-HSE : 0.08
SR-MMP : 0.942
SR-p53 : 0.055
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 9.754
t1/2 : 0.036
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