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Plant Name |
Plant List having: 3β-cycloartane-3,29-diol | 1 | Mangifera indica |
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Details of : 3β-cycloartane-3,29-diol
Canonical Smiles : CC(C)CCCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)CO)O)C)C
Inchi Key : HWVWXEOIUCFPQJ-QJAAIZHBSA-N
IUPAC : (1S,3R,6S,7S,8R,11S,12S,15R,16R)-7-(hydroxymethyl)-7,12,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
Pubchem ID : 101670838
Smiles : CC(C)CCCC(C)C1CCC2(C)C3CCC4C(C)(CO)C(O)CCC45CC35CCC12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 444.4
Volume : 502.234
Density : 0.885
nHA : 2
nHD : 2
nRot : 6
nRing : 5
Max Ring : 18
nHet: 2
fChar : 0
nRig : 22
Flexibility : 0.273
Stereo Centers : 10
TPSA : 40.46
logS : -5.725
logP: 6.408
logD7.4 : 5.351
ABSORPTION
Caco-2 Permeability : -4.957
MDCK Permeability : 0.0000153871
Pgp-inhibitor : 0.007
Pgp-substrate : 0
HIA : 0.011
F20% : 0.593
F30% : 0.949
DISTRIBUTION
PPB : 0.99273
VD : 1.481
BBB Penetration : 0.343
Fu : 0.0183852
METABOLISM
CYP 1A2 inhibitor : 0.019
CYP 1A2 substrate : 0.25
CYP 2C19 inhibitor : 0.046
CYP 2C19 substrate : 0.95
CYP 2C9 inhibitor : 0.095
CYP 2C9 substrate : 0.156
CYP 2D6 inhibitor : 0.083
CYP 2D6 substrate : 0.23
CYP 3A4 inhibitor : 0.255
CYP 3A4 substrate : 0.291
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MEDICINAL CHEMISTRY
QED : 0.454
SAscore : 5.422
Fsp : 1
MCE-18 : 129.6
NPscore : 2.841
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.12
H-HT : 0.246
DILI : 0.014
AMES Toxicity : 0.049
Rat Oral Acute Toxicity : 0.109
FDAMDD : 0.698
Skin Sensitization : 0.819
Carcinogencity : 0.024
Eye Corrosion : 0.003
Eye Irritation : 0.032
Respiratory Toxicity : 0.915
Bioconcentration Factor : 2.775
IGC50 : 5.132
LC50FM : 6.071
LC50DM : 5.931
NR-AR : 0.005
NR-AR-LBD: 0.107
NR-AhR : 0
NR-Aromatase : 0.523
NR-ER : 0.295
NR-ER-LBD : 0.802
NR-PPAR-gamma : 0.032
SR-ARE : 0.206
SR-ATAD5 : 0.004
SR-HSE : 0.052
SR-MMP : 0.871
SR-p53 : 0.023
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 : 16.734
t1/2 : 0.02
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