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Plant List having: 3,4-Dihydroxycinnamic-Acid | 1 | Begonia palmata |
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Details of : 3,4-Dihydroxycinnamic-Acid
Canonical Smiles : CCCCCCCCCCCCCOC(=O)C=CC1=CC(=C(C=C1)O)O
Inchi Key : GEGHXTKFDOJTMY-JQIJEIRASA-N
IUPAC : tridecyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Pubchem ID : 101080656
Smiles : CCCCCCCCCCCCCOC(=O)C=Cc1ccc(O)c(O)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 362.25
Volume : 402.49
Density : 0.9
nHA : 4
nHD : 2
nRot : 15
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 8
Flexibility : 1.875
Stereo Centers : 0
TPSA : 66.76
logS : -4.579
logP: 7.11
logD7.4 : 3.831
ABSORPTION
Caco-2 Permeability : -4.971
MDCK Permeability : 0.0000228289
Pgp-inhibitor : 0.314
Pgp-substrate : 0.103
HIA : 0.005
F20% : 1
F30% : 0.998
DISTRIBUTION
PPB : 0.993195
VD : 4.229
BBB Penetration : 0.04
Fu : 0.00774673
METABOLISM
CYP 1A2 inhibitor : 0.675
CYP 1A2 substrate : 0.18
CYP 2C19 inhibitor : 0.671
CYP 2C19 substrate : 0.066
CYP 2C9 inhibitor : 0.224
CYP 2C9 substrate : 0.972
CYP 2D6 inhibitor : 0.898
CYP 2D6 substrate : 0.412
CYP 3A4 inhibitor : 0.296
CYP 3A4 substrate : 0.092
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MEDICINAL CHEMISTRY
QED : 0.185
SAscore : 2.174
Fsp : 0.591
MCE-18 : 7
NPscore : 0.653
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.509
H-HT : 0.031
DILI : 0.037
AMES Toxicity : 0.249
Rat Oral Acute Toxicity : 0.081
FDAMDD : 0.112
Skin Sensitization : 0.973
Carcinogencity : 0.144
Eye Corrosion : 0.129
Eye Irritation : 0.936
Respiratory Toxicity : 0.458
Bioconcentration Factor : 1.491
IGC50 : 5.655
LC50FM : 5.339
LC50DM : 5.787
NR-AR : 0.193
NR-AR-LBD: 0.024
NR-AhR : 0.479
NR-Aromatase : 0.799
NR-ER : 0.818
NR-ER-LBD : 0.844
NR-PPAR-gamma : 0.976
SR-ARE : 0.919
SR-ATAD5 : 0.626
SR-HSE : 0.943
SR-MMP : 0.982
SR-p53 : 0.843
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 8
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 8.294
t1/2 : 0.648
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