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Plant Name |
Plant List having: D-(+)-Beta-3,4-Dihydrophenyl-Lactic-Acid | 1 | Begonia palmata |
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Details of : D-(+)-Beta-3,4-Dihydrophenyl-Lactic-Acid
Canonical Smiles : C1(=CCCC=C1)C[C@H](C(=O)O)O
Inchi Key : BDVAMJCQVNJYEH-MRVPVSSYSA-N
IUPAC :
Pubchem ID :
Smiles : O=C(O)C(=O)C=C1CCCCC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 168.08
Volume : 174.125
Density : 0.965
nHA : 3
nHD : 1
nRot : 2
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 9
Flexibility : 0.222
Stereo Centers : 0
TPSA : 54.37
logS : -0.634
logP: 0.839
logD7.4 : -0.099
ABSORPTION
Caco-2 Permeability : -4.77
MDCK Permeability : 0.0000294913
Pgp-inhibitor : 0.013
Pgp-substrate : 0.001
HIA : 0.025
F20% : 0.022
F30% : 0.065
DISTRIBUTION
PPB : 0.872959
VD : 0.281
BBB Penetration : 0.075
Fu : 0.0904872
METABOLISM
CYP 1A2 inhibitor : 0.253
CYP 1A2 substrate : 0.165
CYP 2C19 inhibitor : 0.078
CYP 2C19 substrate : 0.063
CYP 2C9 inhibitor : 0.2
CYP 2C9 substrate : 0.616
CYP 2D6 inhibitor : 0.139
CYP 2D6 substrate : 0.327
CYP 3A4 inhibitor : 0.015
CYP 3A4 substrate : 0.114
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MEDICINAL CHEMISTRY
QED : 0.502
SAscore : 2.707
Fsp : 0.556
MCE-18 : 10.286
NPscore : 0.217
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.015
H-HT : 0.743
DILI : 0.152
AMES Toxicity : 0.342
Rat Oral Acute Toxicity : 0.043
FDAMDD : 0.222
Skin Sensitization : 0.922
Carcinogencity : 0.73
Eye Corrosion : 0.919
Eye Irritation : 0.992
Respiratory Toxicity : 0.624
Bioconcentration Factor : 0.325
IGC50 : 2.806
LC50FM : 3.219
LC50DM : 3.537
NR-AR : 0.238
NR-AR-LBD: 0.004
NR-AhR : 0.026
NR-Aromatase : 0.02
NR-ER : 0.1
NR-ER-LBD : 0.015
NR-PPAR-gamma : 0.019
SR-ARE : 0.147
SR-ATAD5 : 0.007
SR-HSE : 0.078
SR-MMP : 0.011
SR-p53 : 0.018
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 1.069
t1/2 : 0.851
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