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Plant List having: 3,4-Dihydroxy-2-Methylenebutanoic-Acid | 1 | Begonia palmata |
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Details of : 3,4-Dihydroxy-2-Methylenebutanoic-Acid
Canonical Smiles : Coc(=O)C(=C)C(Co)O
Inchi Key : Oavzgkbbhxffgl-Uhfffaoysa-N
IUPAC : Methyl 3,4-Dihydroxy-2-Methylidenebutanoate
Pubchem ID : 5319589
Smiles : C=C(C(=O)OC)C(O)CO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 146.06
Volume : 142.22
Density : 1.027
nHA : 4
nHD : 2
nRot : 4
nRing : 0
Max Ring : 0
nHet: 4
fChar : 0
nRig : 2
Flexibility : 2
Stereo Centers : 1
TPSA : 66.76
logS : 0.19
logP: -1.002
logD7.4 : -0.557
ABSORPTION
Caco-2 Permeability : -4.792
MDCK Permeability : 0.00253851
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.113
F20% : 0.023
F30% : 0.875
DISTRIBUTION
PPB : 0.141563
VD : 0.479
BBB Penetration : 0.659
Fu : 0.778936
METABOLISM
CYP 1A2 inhibitor : 0.051
CYP 1A2 substrate : 0.272
CYP 2C19 inhibitor : 0.017
CYP 2C19 substrate : 0.36
CYP 2C9 inhibitor : 0.005
CYP 2C9 substrate : 0.083
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.173
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.17
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MEDICINAL CHEMISTRY
QED : 0.398
SAscore : 3.264
Fsp : 0.5
MCE-18 : 3
NPscore : 2.048
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.011
H-HT : 0.122
DILI : 0.556
AMES Toxicity : 0.243
Rat Oral Acute Toxicity : 0.548
FDAMDD : 0.035
Skin Sensitization : 0.326
Carcinogencity : 0.033
Eye Corrosion : 0.01
Eye Irritation : 0.876
Respiratory Toxicity : 0.855
Bioconcentration Factor : 0.453
IGC50 : 1.598
LC50FM : 2.216
LC50DM : 2.572
NR-AR : 0.02
NR-AR-LBD: 0.119
NR-AhR : 0.007
NR-Aromatase : 0.129
NR-ER : 0.046
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.009
SR-ARE : 0.11
SR-ATAD5 : 0.009
SR-HSE : 0.051
SR-MMP : 0.027
SR-p53 : 0.103
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.948
t1/2 : 0.869
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