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Plant List having: Nerolidol-3-O-[Alpha-L-Rhamnopyranosyl-(1,4)-Alpha-L-Rhamnopyranosyl-(1,2)-Beta-D-Glucopyranoside] | 1 | Urtica urens |
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Details of : Nerolidol-3-O-[Alpha-L-Rhamnopyranosyl-(1,4)-Alpha-L-Rhamnopyranosyl-(1,2)-Beta-D-Glucopyranoside]
Canonical Smiles : CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(C(OC3OC(C)(CCC=C(C)CCC=C(C)C)C=C)CO)O)O)C)O)O)O
Inchi Key : NLQYAUOYHNMEPR-GHRIWEEISA-N
IUPAC : 2-[6-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Pubchem ID : 14060453
Smiles : C=CC(C)(CCC=C(C)CCC=C(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 676.37
Volume : 668.808
Density : 1.011
nHA : 14
nHD : 8
nRot : 14
nRing : 3
Max Ring : 6
nHet: 14
fChar : 0
nRig : 21
Flexibility : 0.667
Stereo Centers : 16
TPSA : 217.22
logS : -2.471
logP: 1.888
logD7.4 : 2.343
ABSORPTION
Caco-2 Permeability : -5.653
MDCK Permeability : 0.000207148
Pgp-inhibitor : 0.992
Pgp-substrate : 0.75
HIA : 0.99
F20% : 0.22
F30% : 0.991
DISTRIBUTION
PPB : 0.676799
VD : 0.319
BBB Penetration : 0.169
Fu : 0.168533
METABOLISM
CYP 1A2 inhibitor : 0
CYP 1A2 substrate : 0.073
CYP 2C19 inhibitor : 0.003
CYP 2C19 substrate : 0.409
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.103
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.071
CYP 3A4 inhibitor : 0.019
CYP 3A4 substrate : 0.022
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MEDICINAL CHEMISTRY
QED : 0.113
SAscore : 5.534
Fsp : 0.818
MCE-18 : 72.5
NPscore : 2.128
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 : 0.006
H-HT : 0.117
DILI : 0.02
AMES Toxicity : 0.116
Rat Oral Acute Toxicity : 0.067
FDAMDD : 0.001
Skin Sensitization : 0.015
Carcinogencity : 0.05
Eye Corrosion : 0.003
Eye Irritation : 0.004
Respiratory Toxicity : 0.037
Bioconcentration Factor : 1.299
IGC50 : 2.898
LC50FM : 4.437
LC50DM : 5.762
NR-AR : 0.005
NR-AR-LBD: 0.026
NR-AhR : 0.001
NR-Aromatase : 0.134
NR-ER : 0.23
NR-ER-LBD : 0.454
NR-PPAR-gamma : 0.02
SR-ARE : 0.212
SR-ATAD5 : 0.539
SR-HSE : 0.025
SR-MMP : 0.5
SR-p53 : 0.114
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.054
t1/2 : 0.105
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