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Plant List having: D-Erythrono-1,4-Lactone | 1 | Streblus asper |
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Details of : D-Erythrono-1,4-Lactone
Canonical Smiles : C1C(C(C(=O)O1)O)O
Inchi Key : Sgmjbnshazvgmc-Pwnycumcsa-N
IUPAC : (3R,4R)-3,4-Dihydroxyoxolan-2-One
Pubchem ID : 5325915
Smiles : O=C1C(O)COC1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 118.03
Volume : 101.708
Density : 1.16
nHA : 4
nHD : 2
nRot : 0
nRing : 1
Max Ring : 5
nHet: 4
fChar : 0
nRig : 6
Flexibility : 0
Stereo Centers : 2
TPSA : 66.76
logS : -0.319
logP: -1.351
logD7.4 : -1.639
ABSORPTION
Caco-2 Permeability : -5.084
MDCK Permeability : 0.000977913
Pgp-inhibitor : 0.003
Pgp-substrate : 0.08
HIA : 0.01
F20% : 0.1
F30% : 0.025
DISTRIBUTION
PPB : 0.0785693
VD : 1.733
BBB Penetration : 0.327
Fu : 0.870046
METABOLISM
CYP 1A2 inhibitor : 0.015
CYP 1A2 substrate : 0.281
CYP 2C19 inhibitor : 0.029
CYP 2C19 substrate : 0.229
CYP 2C9 inhibitor : 0.005
CYP 2C9 substrate : 0.144
CYP 2D6 inhibitor : 0.012
CYP 2D6 substrate : 0.195
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.054
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MEDICINAL CHEMISTRY
QED : 0.396
SAscore : 4.462
Fsp : 0.75
MCE-18 : 17.143
NPscore : 1.462
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.017
H-HT : 0.139
DILI : 0.909
AMES Toxicity : 0.789
Rat Oral Acute Toxicity : 0.14
FDAMDD : 0.149
Skin Sensitization : 0.379
Carcinogencity : 0.056
Eye Corrosion : 0.283
Eye Irritation : 0.944
Respiratory Toxicity : 0.288
Bioconcentration Factor : 0.2
IGC50 : 1.388
LC50FM : 3.237
LC50DM : 2.546
NR-AR : 0.03
NR-AR-LBD: 0.122
NR-AhR : 0.011
NR-Aromatase : 0.011
NR-ER : 0.071
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.019
SR-ARE : 0.018
SR-ATAD5 : 0.01
SR-HSE : 0.006
SR-MMP : 0.013
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.624
t1/2 : 0.846
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