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Plant Name |
Plant List having: 1,4-bis(3,4,5-trimethoxyphenyl)-2,3-bis(hydroxymethyl)-1,4-butanediol | 1 | Smilax glabra |
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Details of : 1,4-bis(3,4,5-trimethoxyphenyl)-2,3-bis(hydroxymethyl)-1,4-butanediol
Canonical Smiles : COC=1C=C(C=C(C1OC)OC)C(C(C(C(O)C1=CC(=C(C(=C1)OC)OC)OC)CO)CO)O
Inchi Key : ZFLURGZNCHGRCB-UHFFFAOYSA-N
IUPAC :
Pubchem ID :
Smiles : COc1cc(C(O)C(CO)C(CO)C(O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 482.22
Volume : 478.631
Density : 1.007
nHA : 10
nHD : 4
nRot : 13
nRing : 2
Max Ring : 6
nHet: 10
fChar : 0
nRig : 12
Flexibility : 1.083
Stereo Centers : 4
TPSA : 136.3
logS : -2.557
logP: 0.422
logD7.4 : 0.963
ABSORPTION
Caco-2 Permeability : -5.241
MDCK Permeability : 0.0000393724
Pgp-inhibitor : 0.024
Pgp-substrate : 0.248
HIA : 0.111
F20% : 0.007
F30% : 0.24
DISTRIBUTION
PPB : 0.353832
VD : 0.883
BBB Penetration : 0.405
Fu : 0.400159
METABOLISM
CYP 1A2 inhibitor : 0.01
CYP 1A2 substrate : 0.93
CYP 2C19 inhibitor : 0.009
CYP 2C19 substrate : 0.937
CYP 2C9 inhibitor : 0.003
CYP 2C9 substrate : 0.521
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.786
CYP 3A4 inhibitor : 0.041
CYP 3A4 substrate : 0.915
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MEDICINAL CHEMISTRY
QED : 0.334
SAscore : 3.673
Fsp : 0.5
MCE-18 : 36
NPscore : 0.469
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.281
H-HT : 0.078
DILI : 0.035
AMES Toxicity : 0.022
Rat Oral Acute Toxicity : 0.007
FDAMDD : 0.014
Skin Sensitization : 0.179
Carcinogencity : 0.015
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.004
Bioconcentration Factor : 1.353
IGC50 : 1.713
LC50FM : 3.058
LC50DM : 5.011
NR-AR : 0.756
NR-AR-LBD: 0.099
NR-AhR : 0.011
NR-Aromatase : 0.628
NR-ER : 0.046
NR-ER-LBD : 0.092
NR-PPAR-gamma : 0.004
SR-ARE : 0.168
SR-ATAD5 : 0.727
SR-HSE : 0.02
SR-MMP : 0.072
SR-p53 : 0.134
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 5.445
t1/2 : 0.776
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