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Plant Name |
Plant List having: 6-hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid | 1 | Sapondius pinnata |
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Details of : 6-hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid
Canonical Smiles : CC1=C(C2=C(CCC(O2)(C)C(=O)O)C(=C1O)C)C
Inchi Key : GLEVLJDDWXEYCO-UHFFFAOYSA-N
IUPAC : 6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid
Pubchem ID : 40634
Smiles : Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)O)O2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 250.12
Volume : 258.202
Density : 0.969
nHA : 4
nHD : 2
nRot : 1
nRing : 2
Max Ring : 10
nHet: 4
fChar : 0
nRig : 12
Flexibility : 0.083
Stereo Centers : 1
TPSA : 66.76
logS : -2.922
logP: 2.957
logD7.4 : 1.368
ABSORPTION
Caco-2 Permeability : -4.959
MDCK Permeability : 0.0000207273
Pgp-inhibitor : 0.004
Pgp-substrate : 0.008
HIA : 0.013
F20% : 0.017
F30% : 0.004
DISTRIBUTION
PPB : 0.966574
VD : 0.379
BBB Penetration : 0.153
Fu : 0.0239593
METABOLISM
CYP 1A2 inhibitor : 0.082
CYP 1A2 substrate : 0.852
CYP 2C19 inhibitor : 0.018
CYP 2C19 substrate : 0.836
CYP 2C9 inhibitor : 0.023
CYP 2C9 substrate : 0.331
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.186
CYP 3A4 inhibitor : 0.02
CYP 3A4 substrate : 0.133
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MEDICINAL CHEMISTRY
QED : 0.803
SAscore : 3.176
Fsp : 0.5
MCE-18 : 52.571
NPscore : 1.561
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.003
H-HT : 0.612
DILI : 0.044
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.1
FDAMDD : 0.058
Skin Sensitization : 0.425
Carcinogencity : 0.198
Eye Corrosion : 0.012
Eye Irritation : 0.626
Respiratory Toxicity : 0.02
Bioconcentration Factor : 0.501
IGC50 : 3.626
LC50FM : 3.46
LC50DM : 4.798
NR-AR : 0.037
NR-AR-LBD: 0.009
NR-AhR : 0.433
NR-Aromatase : 0.584
NR-ER : 0.587
NR-ER-LBD : 0.503
NR-PPAR-gamma : 0.795
SR-ARE : 0.494
SR-ATAD5 : 0.01
SR-HSE : 0.182
SR-MMP : 0.491
SR-p53 : 0.745
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.237
t1/2 : 0.809
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