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Plant Name |
Plant List having: 3,4-Dihydroxyacetophenone | 1 | Begonia palmata |
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Details of : 3,4-Dihydroxyacetophenone
Canonical Smiles : Cc(=O)C1=Cc(=C(C=C1)O)O
Inchi Key : Ucquamaqhhexgd-Uhfffaoysa-N
IUPAC : 1-(3,4-Dihydroxyphenyl)Ethanone
Pubchem ID : 14530
Smiles : CC(=O)c1ccc(O)c(O)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 152.05
Volume : 154.193
Density : 0.986
nHA : 3
nHD : 2
nRot : 1
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 0
TPSA : 57.53
logS : -1.013
logP: 0.87
logD7.4 : 0.997
ABSORPTION
Caco-2 Permeability : -4.602
MDCK Permeability : 0.0000145659
Pgp-inhibitor : 0.001
Pgp-substrate : 0.007
HIA : 0.006
F20% : 0.033
F30% : 0.072
DISTRIBUTION
PPB : 0.612869
VD : 0.688
BBB Penetration : 0.089
Fu : 0.300789
METABOLISM
CYP 1A2 inhibitor : 0.845
CYP 1A2 substrate : 0.518
CYP 2C19 inhibitor : 0.125
CYP 2C19 substrate : 0.06
CYP 2C9 inhibitor : 0.184
CYP 2C9 substrate : 0.766
CYP 2D6 inhibitor : 0.208
CYP 2D6 substrate : 0.526
CYP 3A4 inhibitor : 0.301
CYP 3A4 substrate : 0.211
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MEDICINAL CHEMISTRY
QED : 0.471
SAscore : 1.754
Fsp : 0.125
MCE-18 : 7
NPscore : 0.578
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.017
H-HT : 0.055
DILI : 0.499
AMES Toxicity : 0.385
Rat Oral Acute Toxicity : 0.146
FDAMDD : 0.035
Skin Sensitization : 0.731
Carcinogencity : 0.359
Eye Corrosion : 0.893
Eye Irritation : 0.987
Respiratory Toxicity : 0.765
Bioconcentration Factor : 0.607
IGC50 : 3.383
LC50FM : 3.834
LC50DM : 4.697
NR-AR : 0.022
NR-AR-LBD: 0.008
NR-AhR : 0.726
NR-Aromatase : 0.011
NR-ER : 0.206
NR-ER-LBD : 0.552
NR-PPAR-gamma : 0.005
SR-ARE : 0.237
SR-ATAD5 : 0.124
SR-HSE : 0.642
SR-MMP : 0.361
SR-p53 : 0.07
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 13.195
t1/2 : 0.905
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