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Plant Name |
Plant List having: 4-Hydroxy-7,8-dihydro-β-ionol | 1 | Equisetum arvense |
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Details of : 4-Hydroxy-7,8-dihydro-β-ionol
Canonical Smiles : CC1=CC(CC(C1CCC(C)O)(C)C)O
Inchi Key : QKABGCVKXNSYJM-UHFFFAOYSA-N
IUPAC : 4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-ol
Pubchem ID : 101416077
Smiles : CC1=CC(O)CC(C)(C)C1CCC(C)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 212.18
Volume : 239.792
Density : 0.885
nHA : 2
nHD : 2
nRot : 3
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 6
Flexibility : 0.5
Stereo Centers : 3
TPSA : 40.46
logS : -2.068
logP: 2.503
logD7.4 : 2.051
ABSORPTION
Caco-2 Permeability : -4.469
MDCK Permeability : 0.0000178779
Pgp-inhibitor : 0.001
Pgp-substrate : 0.532
HIA : 0.021
F20% : 0.5
F30% : 0.013
DISTRIBUTION
PPB : 0.759622
VD : 1.443
BBB Penetration : 0.703
Fu : 0.261727
METABOLISM
CYP 1A2 inhibitor : 0.055
CYP 1A2 substrate : 0.522
CYP 2C19 inhibitor : 0.054
CYP 2C19 substrate : 0.872
CYP 2C9 inhibitor : 0.06
CYP 2C9 substrate : 0.94
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.754
CYP 3A4 inhibitor : 0.013
CYP 3A4 substrate : 0.372
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MEDICINAL CHEMISTRY
QED : 0.706
SAscore : 4.08
Fsp : 0.846
MCE-18 : 23.333
NPscore : 3.01
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.006
H-HT : 0.185
DILI : 0.035
AMES Toxicity : 0.021
Rat Oral Acute Toxicity : 0.033
FDAMDD : 0.069
Skin Sensitization : 0.043
Carcinogencity : 0.071
Eye Corrosion : 0.004
Eye Irritation : 0.189
Respiratory Toxicity : 0.111
Bioconcentration Factor : 0.895
IGC50 : 2.863
LC50FM : 3.436
LC50DM : 4.954
NR-AR : 0.015
NR-AR-LBD: 0.002
NR-AhR : 0.002
NR-Aromatase : 0.006
NR-ER : 0.282
NR-ER-LBD : 0.046
NR-PPAR-gamma : 0.031
SR-ARE : 0.023
SR-ATAD5 : 0.003
SR-HSE : 0.012
SR-MMP : 0.548
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 8.94
t1/2 : 0.438
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