|
Details of : 3,4-dihydroxyphenyl
Canonical Smiles : C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC3=C(C(=C2)O)OC(=C3C(=O)OC(CC4=CC(=C(C=C4)O)O)C(=O)O)C5=CC(=C(C=C5)O)O)O)O
Inchi Key : KROVXXIIXUFKOO-NGJWAYPNSA-N
IUPAC : (2R)-2-[(E)-3-[3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-5-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
Pubchem ID : 46224244
Smiles : C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC3=C(C(=C2)O)OC(=C3C(=O)OC(CC4=CC(=C(C=C4)O)O)C(=O)O)C5=CC(=C(C=C5)O)O)O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 716.14
Volume : 681.617
Density : 1.051
nHA : 16
nHD : 9
nRot : 14
nRing : 5
Max Ring : 9
nHet: 16
fChar : 0
nRig : 33
Flexibility : 0.424
Stereo Centers : 2
TPSA : 281.95
logS : -4.065
logP: 2.964
logD7.4 : 2.017
ABSORPTION
Caco-2 Permeability : -6.652
MDCK Permeability : 0.00000819985
Pgp-inhibitor : 0
Pgp-substrate : 0.002
HIA : 0.914
F20% : 0.994
F30% : 1
DISTRIBUTION
PPB : 0.972797
VD : 0.307
BBB Penetration : 0.012
Fu : 0.0411229
METABOLISM
CYP 1A2 inhibitor : 0.469
CYP 1A2 substrate : 0.012
CYP 2C19 inhibitor : 0.059
CYP 2C19 substrate : 0.022
CYP 2C9 inhibitor : 0.538
CYP 2C9 substrate : 0.282
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.126
CYP 3A4 inhibitor : 0.035
CYP 3A4 substrate : 0.008
|
|
MEDICINAL CHEMISTRY
QED : 0.05
SAscore : 4.128
Fsp : 0.111
MCE-18 : 72
NPscore : 0.806
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 4
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.007
H-HT : 0.314
DILI : 0.995
AMES Toxicity : 0.036
Rat Oral Acute Toxicity : 0.17
FDAMDD : 0.027
Skin Sensitization : 0.872
Carcinogencity : 0.196
Eye Corrosion : 0.003
Eye Irritation : 0.87
Respiratory Toxicity : 0.011
Bioconcentration Factor : 0.723
IGC50 : 4.651
LC50FM : 4.188
LC50DM : 5.501
NR-AR : 0.033
NR-AR-LBD: 0.301
NR-AhR : 0.38
NR-Aromatase : 0.32
NR-ER : 0.7
NR-ER-LBD : 0.626
NR-PPAR-gamma : 0.809
SR-ARE : 0.291
SR-ATAD5 : 0.063
SR-HSE : 0.598
SR-MMP : 0.748
SR-p53 : 0.397
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 9
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 4
EXCRETION
CL : 11.225
t1/2 : 0.979
|
|