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Plant List having: cis-2,4,5-Trihydroxycinnamic acid | 1 | Alisma plantago |
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Details of : cis-2,4,5-Trihydroxycinnamic acid
Canonical Smiles : C1=C(C(=CC(=C1O)O)O)/C=CC(=O)O
Inchi Key : GUOJZFSYQUIYCN-UPHRSURJSA-N
IUPAC : (Z)-3-(2,4,5-trihydroxyphenyl)prop-2-enoic acid
Pubchem ID : 25244000
Smiles : O=C(O)C=Cc1cc(O)c(O)cc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 196.04
Volume : 186.433
Density : 1.052
nHA : 5
nHD : 4
nRot : 2
nRing : 1
Max Ring : 6
nHet: 5
fChar : 0
nRig : 8
Flexibility : 0.25
Stereo Centers : 0
TPSA : 97.99
logS : -1.285
logP: 1.067
logD7.4 : 1.206
ABSORPTION
Caco-2 Permeability : -5.47
MDCK Permeability : 0.00000683089
Pgp-inhibitor : 0
Pgp-substrate : 0.019
HIA : 0.019
F20% : 0.186
F30% : 0.953
DISTRIBUTION
PPB : 0.869761
VD : 0.415
BBB Penetration : 0.052
Fu : 0.0920201
METABOLISM
CYP 1A2 inhibitor : 0.041
CYP 1A2 substrate : 0.08
CYP 2C19 inhibitor : 0.028
CYP 2C19 substrate : 0.044
CYP 2C9 inhibitor : 0.272
CYP 2C9 substrate : 0.25
CYP 2D6 inhibitor : 0.014
CYP 2D6 substrate : 0.165
CYP 3A4 inhibitor : 0.028
CYP 3A4 substrate : 0.028
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MEDICINAL CHEMISTRY
QED : 0.32
SAscore : 2.422
Fsp : 0
MCE-18 : 8
NPscore : 1.101
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 : 0.016
H-HT : 0.658
DILI : 0.552
AMES Toxicity : 0.696
Rat Oral Acute Toxicity : 0.207
FDAMDD : 0.076
Skin Sensitization : 0.95
Carcinogencity : 0.215
Eye Corrosion : 0.544
Eye Irritation : 0.923
Respiratory Toxicity : 0.375
Bioconcentration Factor : 0.452
IGC50 : 3.375
LC50FM : 3.94
LC50DM : 4.577
NR-AR : 0.907
NR-AR-LBD: 0.554
NR-AhR : 0.761
NR-Aromatase : 0.024
NR-ER : 0.63
NR-ER-LBD : 0.946
NR-PPAR-gamma : 0.115
SR-ARE : 0.743
SR-ATAD5 : 0.033
SR-HSE : 0.828
SR-MMP : 0.534
SR-p53 : 0.243
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 12
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 4
EXCRETION
CL : 12.465
t1/2 : 0.942
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