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Plant Name |
Plant List having: 10,16-Dihydroxy-Decanoic-Acid | 1 | Begonia palmata |
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Details of : 10,16-Dihydroxy-Decanoic-Acid
Canonical Smiles : C(CCCCC(=O)O)CCCC(CCCCCCO)O
Inchi Key : VJZBXAQGWLMYMS-UHFFFAOYSA-N
IUPAC : 10,16-dihydroxyhexadecanoic acid
Pubchem ID : 441449
Smiles : O=C(O)CCCCCCCCC(O)CCCCCCO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 288.23
Volume : 317.817
Density : 0.907
nHA : 4
nHD : 3
nRot : 15
nRing : 0
Max Ring : 0
nHet: 4
fChar : 0
nRig : 1
Flexibility : 15
Stereo Centers : 1
TPSA : 77.76
logS : -3.109
logP: 3.126
logD7.4 : 1.492
ABSORPTION
Caco-2 Permeability : -5.344
MDCK Permeability : 0.0000481782
Pgp-inhibitor : 0.091
Pgp-substrate : 0.006
HIA : 0.053
F20% : 0.849
F30% : 0.976
DISTRIBUTION
PPB : 0.898587
VD : 0.46
BBB Penetration : 0.701
Fu : 0.0544574
METABOLISM
CYP 1A2 inhibitor : 0.039
CYP 1A2 substrate : 0.182
CYP 2C19 inhibitor : 0.017
CYP 2C19 substrate : 0.063
CYP 2C9 inhibitor : 0.044
CYP 2C9 substrate : 0.97
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.064
CYP 3A4 inhibitor : 0.007
CYP 3A4 substrate : 0.016
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MEDICINAL CHEMISTRY
QED : 0.403
SAscore : 2.496
Fsp : 0.938
MCE-18 : 2
NPscore : 0.957
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.027
H-HT : 0.093
DILI : 0.015
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.004
FDAMDD : 0.056
Skin Sensitization : 0.875
Carcinogencity : 0.085
Eye Corrosion : 0.867
Eye Irritation : 0.969
Respiratory Toxicity : 0.057
Bioconcentration Factor : 0.364
IGC50 : 4.247
LC50FM : 3.216
LC50DM : 3.501
NR-AR : 0.318
NR-AR-LBD: 0.002
NR-AhR : 0.006
NR-Aromatase : 0.174
NR-ER : 0.176
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.973
SR-ARE : 0.268
SR-ATAD5 : 0.004
SR-HSE : 0.13
SR-MMP : 0.196
SR-p53 : 0.09
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 : 7.812
t1/2 : 0.82
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