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Plant Name |
Plant List having: (3S,5S) - 3,5 - diacetoxy - 1,7 - bis (4-hydroxy-3-methoxy) - heptane | 1 | Zingiber officinale |
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Details of : (3S,5S) - 3,5 - diacetoxy - 1,7 - bis (4-hydroxy-3-methoxy) - heptane
Canonical Smiles : CC(=O)OC(CCC1=CC(=C(C=C1)O)OC)CC(CCC2=CC(=C(C=C2)O)OC)OC(=O)C
Inchi Key : DRDZHMFYPWLHJH-SFTDATJTSA-N
IUPAC : [(3S,5S)-5-acetyloxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptan-3-yl] acetate
Pubchem ID : 643557
Smiles : COc1cc(CCC(CC(CCc2ccc(O)c(OC)c2)OC(C)=O)OC(C)=O)ccc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 460.21
Volume : 473.073
Density : 0.973
nHA : 8
nHD : 2
nRot : 14
nRing : 2
Max Ring : 6
nHet: 8
fChar : 0
nRig : 14
Flexibility : 1
Stereo Centers : 2
TPSA : 111.52
logS : -4.083
logP: 2.895
logD7.4 : 3.113
ABSORPTION
Caco-2 Permeability : -4.734
MDCK Permeability : 0.0000343715
Pgp-inhibitor : 0.361
Pgp-substrate : 0.017
HIA : 0.017
F20% : 0.01
F30% : 0.65
DISTRIBUTION
PPB : 0.971826
VD : 1.246
BBB Penetration : 0.062
Fu : 0.0218715
METABOLISM
CYP 1A2 inhibitor : 0.095
CYP 1A2 substrate : 0.11
CYP 2C19 inhibitor : 0.248
CYP 2C19 substrate : 0.435
CYP 2C9 inhibitor : 0.211
CYP 2C9 substrate : 0.945
CYP 2D6 inhibitor : 0.925
CYP 2D6 substrate : 0.89
CYP 3A4 inhibitor : 0.784
CYP 3A4 substrate : 0.465
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MEDICINAL CHEMISTRY
QED : 0.458
SAscore : 3.285
Fsp : 0.44
MCE-18 : 32
NPscore : 0.998
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.027
H-HT : 0.568
DILI : 0.75
AMES Toxicity : 0.019
Rat Oral Acute Toxicity : 0.003
FDAMDD : 0.961
Skin Sensitization : 0.556
Carcinogencity : 0.222
Eye Corrosion : 0.004
Eye Irritation : 0.073
Respiratory Toxicity : 0.027
Bioconcentration Factor : 1.278
IGC50 : 4.779
LC50FM : 3.198
LC50DM : 6.545
NR-AR : 0.811
NR-AR-LBD: 0.134
NR-AhR : 0.084
NR-Aromatase : 0.055
NR-ER : 0.637
NR-ER-LBD : 0.321
NR-PPAR-gamma : 0.936
SR-ARE : 0.143
SR-ATAD5 : 0.16
SR-HSE : 0.685
SR-MMP : 0.591
SR-p53 : 0.475
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.473
t1/2 : 0.916
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