Canonical Smiles : COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O
Inchi Key : LXEVSYZNYDZSOB-UHFFFAOYSA-N
IUPAC : 5-hydroxy-6,7,8-trimethoxy-2-(4-methoxyphenyl)chromen-4-one
Pubchem ID : 96539
Smiles : COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 358.11
Volume : 351.951
Density : 1.018
nHA : 7
nHD : 1
nRot : 5
nRing : 3
Max Ring : 10
nHet: 7
fChar : 0
nRig : 18
Flexibility : 0.278
Stereo Centers : 0
TPSA : 87.36
logS : -4.436
logP: 3.372
logD7.4 : 2.776
ABSORPTION
Caco-2 Permeability : -4.595
MDCK Permeability : 0.0000276091
Pgp-inhibitor : 0.999
Pgp-substrate : 0
HIA : 0.012
F20% : 0.003
F30% : 0.004
DISTRIBUTION
PPB : 0.800038
VD : 0.915
BBB Penetration : 0.017
Fu : 0.207062
METABOLISM
CYP 1A2 inhibitor : 0.587
CYP 1A2 substrate : 0.975
CYP 2C19 inhibitor : 0.747
CYP 2C19 substrate : 0.738
CYP 2C9 inhibitor : 0.863
CYP 2C9 substrate : 0.909
CYP 2D6 inhibitor : 0.037
CYP 2D6 substrate : 0.897
CYP 3A4 inhibitor : 0.407
CYP 3A4 substrate : 0.574
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MEDICINAL CHEMISTRY
QED : 0.749
SAscore : 2.386
Fsp : 0.211
MCE-18 : 19
NPscore : 1.096
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 4
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.218
H-HT : 0.145
DILI : 0.961
AMES Toxicity : 0.547
Rat Oral Acute Toxicity : 0.426
FDAMDD : 0.029
Skin Sensitization : 0.437
Carcinogencity : 0.106
Eye Corrosion : 0.003
Eye Irritation : 0.093
Respiratory Toxicity : 0.118
Bioconcentration Factor : 2.273
IGC50 : 3.715
LC50FM : 5.191
LC50DM : 6.558
NR-AR : 0.042
NR-AR-LBD: 0.059
NR-AhR : 0.954
NR-Aromatase : 0.864
NR-ER : 0.151
NR-ER-LBD : 0.349
NR-PPAR-gamma : 0.806
SR-ARE : 0.86
SR-ATAD5 : 0.897
SR-HSE : 0.131
SR-MMP : 0.852
SR-p53 : 0.939
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 7
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.092
t1/2 : 0.335
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