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Plant List having: Terpenoids (3,27-dihydroxycycloart-24-en-26-oic acid | 1 | Mangifera indica |
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Details of : Terpenoids (3,27-dihydroxycycloart-24-en-26-oic acid
Canonical Smiles : OC1C(C2C3(C4(C3)C(C5(C(CC4)(C(CC5)C(C(O)C/C=C(/C)C(O)=O)C)C)C)CC2)CC1)(C)C
Inchi Key : WCKMOTWOWWZGCU-WSVATBPTSA-N
IUPAC : (Z)-5-hydroxy-6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylhept-2-enoic acid
Pubchem ID : 131751910
Smiles : CC(=CCC(O)C(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C)C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 472.36
Volume : 514.542
Density : 0.918
nHA : 4
nHD : 3
nRot : 5
nRing : 5
Max Ring : 18
nHet: 4
fChar : 0
nRig : 24
Flexibility : 0.208
Stereo Centers : 10
TPSA : 77.76
logS : -3.844
logP: 4.748
logD7.4 : 4.503
ABSORPTION
Caco-2 Permeability : -5.156
MDCK Permeability : 0.0000200779
Pgp-inhibitor : 0.075
Pgp-substrate : 0.001
HIA : 0.03
F20% : 0.004
F30% : 0.929
DISTRIBUTION
PPB : 0.969355
VD : 0.992
BBB Penetration : 0.586
Fu : 0.0354451
METABOLISM
CYP 1A2 inhibitor : 0.005
CYP 1A2 substrate : 0.469
CYP 2C19 inhibitor : 0.013
CYP 2C19 substrate : 0.813
CYP 2C9 inhibitor : 0.094
CYP 2C9 substrate : 0.522
CYP 2D6 inhibitor : 0.018
CYP 2D6 substrate : 0.252
CYP 3A4 inhibitor : 0.145
CYP 3A4 substrate : 0.13
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MEDICINAL CHEMISTRY
QED : 0.416
SAscore : 5.667
Fsp : 0.9
MCE-18 : 138
NPscore : 3.311
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.044
H-HT : 0.572
DILI : 0.006
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.075
FDAMDD : 0.828
Skin Sensitization : 0.304
Carcinogencity : 0.014
Eye Corrosion : 0.003
Eye Irritation : 0.023
Respiratory Toxicity : 0.913
Bioconcentration Factor : 1.085
IGC50 : 4.388
LC50FM : 5.04
LC50DM : 5.226
NR-AR : 0.031
NR-AR-LBD: 0.091
NR-AhR : 0
NR-Aromatase : 0.555
NR-ER : 0.142
NR-ER-LBD : 0.596
NR-PPAR-gamma : 0.718
SR-ARE : 0.462
SR-ATAD5 : 0.004
SR-HSE : 0.4
SR-MMP : 0.964
SR-p53 : 0.122
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.96
t1/2 : 0.044
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