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Plant Name |
Plant List having: l-(+)-Ascorbic acid 2,6-dihexadecanoate | 1 | Mikania micarantha |
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Details of : l-(+)-Ascorbic acid 2,6-dihexadecanoate
Canonical Smiles : CCCCCCCCCCCCCCCC(=O)OCC(C1C(=C(C(=O)O1)OC(=O)CCCCCCCCCCCCCCC)O)O
Inchi Key : TUYRNAGGIJZRNM-LBHUVFDKSA-N
IUPAC : [(2S)-2-[(2R)-4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate
Pubchem ID : 54722209
Smiles : CCCCCCCCCCCCCCCC(=O)OCC(O)c1oc(O)c(OC(=O)CCCCCCCCCCCCCCC)c1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 652.49
Volume : 717.023
Density : 0.91
nHA : 8
nHD : 3
nRot : 34
nRing : 1
Max Ring : 5
nHet: 8
fChar : 0
nRig : 7
Flexibility : 4.857
Stereo Centers : 1
TPSA : 126.43
logS : -2.766
logP: 11.35
logD7.4 : 5.468
ABSORPTION
Caco-2 Permeability : -5.079
MDCK Permeability : 0.0000045278
Pgp-inhibitor : 0.022
Pgp-substrate : 0.559
HIA : 0.016
F20% : 1
F30% : 0.999
DISTRIBUTION
PPB : 0.988353
VD : 2.288
BBB Penetration : 0.001
Fu : 0.00893704
METABOLISM
CYP 1A2 inhibitor : 0.046
CYP 1A2 substrate : 0.12
CYP 2C19 inhibitor : 0.171
CYP 2C19 substrate : 0.041
CYP 2C9 inhibitor : 0.054
CYP 2C9 substrate : 0.997
CYP 2D6 inhibitor : 0.027
CYP 2D6 substrate : 0.013
CYP 3A4 inhibitor : 0.173
CYP 3A4 substrate : 0.011
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MEDICINAL CHEMISTRY
QED : 0.052
SAscore : 3.467
Fsp : 0.842
MCE-18 : 20
NPscore : 0.417
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.004
H-HT : 0.02
DILI : 0.391
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.16
FDAMDD : 0.037
Skin Sensitization : 0.955
Carcinogencity : 0.046
Eye Corrosion : 0.006
Eye Irritation : 0.698
Respiratory Toxicity : 0.741
Bioconcentration Factor : 1.161
IGC50 : 6.52
LC50FM : 4.1
LC50DM : 6.247
NR-AR : 0.467
NR-AR-LBD: 0.005
NR-AhR : 0.043
NR-Aromatase : 0.144
NR-ER : 0.345
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.972
SR-ARE : 0.797
SR-ATAD5 : 0.001
SR-HSE : 0.911
SR-MMP : 0.752
SR-p53 : 0.087
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.904
t1/2 : 0.163
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