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Plant Name |
Plant List having: Cycloartane-3,24,25-Triol | 1 | Mangifera indica |
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Details of : Cycloartane-3,24,25-Triol
Canonical Smiles : CC(CCC(C(C)(C)O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
Inchi Key : BKRIPHYESIGPJC-LEDYUWLESA-N
IUPAC : (3R,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3-diol
Pubchem ID : 5270670
Smiles : CC(CCC(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 460.39
Volume : 511.024
Density : 0.901
nHA : 3
nHD : 3
nRot : 5
nRing : 5
Max Ring : 18
nHet: 3
fChar : 0
nRig : 22
Flexibility : 0.227
Stereo Centers : 10
TPSA : 60.69
logS : -3.804
logP: 4.893
logD7.4 : 4.469
ABSORPTION
Caco-2 Permeability : -4.889
MDCK Permeability : 0.0000167809
Pgp-inhibitor : 0.038
Pgp-substrate : 0
HIA : 0.022
F20% : 0.788
F30% : 0.932
DISTRIBUTION
PPB : 0.988055
VD : 1.385
BBB Penetration : 0.655
Fu : 0.0229466
METABOLISM
CYP 1A2 inhibitor : 0.007
CYP 1A2 substrate : 0.258
CYP 2C19 inhibitor : 0.025
CYP 2C19 substrate : 0.938
CYP 2C9 inhibitor : 0.079
CYP 2C9 substrate : 0.386
CYP 2D6 inhibitor : 0.014
CYP 2D6 substrate : 0.487
CYP 3A4 inhibitor : 0.251
CYP 3A4 substrate : 0.354
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MEDICINAL CHEMISTRY
QED : 0.449
SAscore : 5.536
Fsp : 1
MCE-18 : 140.4
NPscore : 3.202
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 : 0.041
H-HT : 0.27
DILI : 0.008
AMES Toxicity : 0.026
Rat Oral Acute Toxicity : 0.099
FDAMDD : 0.802
Skin Sensitization : 0.223
Carcinogencity : 0.014
Eye Corrosion : 0.003
Eye Irritation : 0.016
Respiratory Toxicity : 0.894
Bioconcentration Factor : 2.881
IGC50 : 4.999
LC50FM : 5.668
LC50DM : 5.7
NR-AR : 0.007
NR-AR-LBD: 0.068
NR-AhR : 0
NR-Aromatase : 0.606
NR-ER : 0.571
NR-ER-LBD : 0.851
NR-PPAR-gamma : 0.178
SR-ARE : 0.216
SR-ATAD5 : 0.002
SR-HSE : 0.047
SR-MMP : 0.964
SR-p53 : 0.013
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 : 10.651
t1/2 : 0.024
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