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Plant Name |
Plant List having: erythro-2-(4-allyl-2,6-dihydroguaiaretic-1-(4-hydroxy-3-methoxyphenyl)propan-1-ol | 1 | Leucas aspera |
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Details of : erythro-2-(4-allyl-2,6-dihydroguaiaretic-1-(4-hydroxy-3-methoxyphenyl)propan-1-ol
Canonical Smiles : CCCc1cc(c(c(c1)OC)OC(C)C(c2ccc(c(c2)OC)O)O)OC
Inchi Key : NHVXUZDERUIQIB-UHFFFAOYSA-N
IUPAC :
Pubchem ID :
Smiles : CCCc1cc(OC)c(OC(C)C(O)c2ccc(O)c(OC)c2)c(OC)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 376.19
Volume : 391.582
Density : 0.961
nHA : 6
nHD : 2
nRot : 9
nRing : 2
Max Ring : 6
nHet: 6
fChar : 0
nRig : 12
Flexibility : 0.75
Stereo Centers : 2
TPSA : 77.38
logS : -3.997
logP: 3.411
logD7.4 : 3.554
ABSORPTION
Caco-2 Permeability : -4.709
MDCK Permeability : 0.0000192503
Pgp-inhibitor : 0.843
Pgp-substrate : 0.072
HIA : 0.005
F20% : 0.005
F30% : 0.197
DISTRIBUTION
PPB : 0.922174
VD : 0.666
BBB Penetration : 0.05
Fu : 0.0460288
METABOLISM
CYP 1A2 inhibitor : 0.38
CYP 1A2 substrate : 0.962
CYP 2C19 inhibitor : 0.575
CYP 2C19 substrate : 0.896
CYP 2C9 inhibitor : 0.666
CYP 2C9 substrate : 0.886
CYP 2D6 inhibitor : 0.605
CYP 2D6 substrate : 0.931
CYP 3A4 inhibitor : 0.748
CYP 3A4 substrate : 0.878
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MEDICINAL CHEMISTRY
QED : 0.692
SAscore : 3.042
Fsp : 0.429
MCE-18 : 30
NPscore : 0.91
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.052
H-HT : 0.112
DILI : 0.166
AMES Toxicity : 0.031
Rat Oral Acute Toxicity : 0.071
FDAMDD : 0.148
Skin Sensitization : 0.528
Carcinogencity : 0.04
Eye Corrosion : 0.003
Eye Irritation : 0.024
Respiratory Toxicity : 0.041
Bioconcentration Factor : 2.131
IGC50 : 4.339
LC50FM : 5.011
LC50DM : 6.358
NR-AR : 0.448
NR-AR-LBD: 0.055
NR-AhR : 0.176
NR-Aromatase : 0.71
NR-ER : 0.115
NR-ER-LBD : 0.022
NR-PPAR-gamma : 0.341
SR-ARE : 0.341
SR-ATAD5 : 0.14
SR-HSE : 0.088
SR-MMP : 0.499
SR-p53 : 0.192
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 10.842
t1/2 : 0.686
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