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Details of : 3,4,5-Trimethoxyphenol
Canonical Smiles : Coc1=Cc(=Cc(=C1Oc)Oc)O
Inchi Key : Vtcdzpumzazmsb-Uhfffaoysa-N
IUPAC : 3,4,5-Trimethoxyphenol
Pubchem ID : 69505
Smiles : COc1cc(O)cc(OC)c1OC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 184.07
Volume : 182.915
Density : 1.006
nHA : 4
nHD : 1
nRot : 3
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 6
Flexibility : 0.5
Stereo Centers : 0
TPSA : 47.92
logS : -1
logP: 1.008
logD7.4 : 1.231
ABSORPTION
Caco-2 Permeability : -4.577
MDCK Permeability : 0.0000196294
Pgp-inhibitor : 0.001
Pgp-substrate : 0.035
HIA : 0.006
F20% : 0.004
F30% : 0.01
DISTRIBUTION
PPB : 0.579726
VD : 0.863
BBB Penetration : 0.757
Fu : 0.230275
METABOLISM
CYP 1A2 inhibitor : 0.87
CYP 1A2 substrate : 0.932
CYP 2C19 inhibitor : 0.14
CYP 2C19 substrate : 0.863
CYP 2C9 inhibitor : 0.028
CYP 2C9 substrate : 0.856
CYP 2D6 inhibitor : 0.058
CYP 2D6 substrate : 0.911
CYP 3A4 inhibitor : 0.04
CYP 3A4 substrate : 0.291
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MEDICINAL CHEMISTRY
QED : 0.771
SAscore : 1.732
Fsp : 0.333
MCE-18 : 7
NPscore : 0.795
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.059
H-HT : 0.079
DILI : 0.046
AMES Toxicity : 0.024
Rat Oral Acute Toxicity : 0.079
FDAMDD : 0.059
Skin Sensitization : 0.87
Carcinogencity : 0.073
Eye Corrosion : 0.69
Eye Irritation : 0.963
Respiratory Toxicity : 0.308
Bioconcentration Factor : 1.072
IGC50 : 2.072
LC50FM : 3.265
LC50DM : 4.157
NR-AR : 0.046
NR-AR-LBD: 0.057
NR-AhR : 0.651
NR-Aromatase : 0.346
NR-ER : 0.133
NR-ER-LBD : 0.228
NR-PPAR-gamma : 0.004
SR-ARE : 0.201
SR-ATAD5 : 0.363
SR-HSE : 0.023
SR-MMP : 0.378
SR-p53 : 0.159
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 10.376
t1/2 : 0.881
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