Canonical Smiles : COC1=C(C=C2C(=C1)CC(CO2)C3=CC(=O)C(=C(C3=O)OC)OC)OC
Inchi Key : ILLAZKQERSVUDX-LLVKDONJSA-N
IUPAC : 5-[(3S)-6,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
Pubchem ID : 172847
Smiles : COC1=C(C=C2C(=C1)CC(CO2)C3=CC(=O)C(=C(C3=O)OC)OC)OC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 360.12
Volume : 354.587
Density : 1.016
nHA : 7
nHD : 2
nRot : 5
nRing : 3
Max Ring : 10
nHet: 7
fChar : 0
nRig : 17
Flexibility : 0.294
Stereo Centers : 0
TPSA : 86.61
logS : -4.221
logP: 3.131
logD7.4 : 3.261
ABSORPTION
Caco-2 Permeability : -4.891
MDCK Permeability : 0.0000141469
Pgp-inhibitor : 0.013
Pgp-substrate : 0.003
HIA : 0.015
F20% : 0.002
F30% : 0.007
DISTRIBUTION
PPB : 0.888047
VD : 0.841
BBB Penetration : 0.033
Fu : 0.156832
METABOLISM
CYP 1A2 inhibitor : 0.416
CYP 1A2 substrate : 0.93
CYP 2C19 inhibitor : 0.358
CYP 2C19 substrate : 0.776
CYP 2C9 inhibitor : 0.51
CYP 2C9 substrate : 0.744
CYP 2D6 inhibitor : 0.082
CYP 2D6 substrate : 0.813
CYP 3A4 inhibitor : 0.632
CYP 3A4 substrate : 0.866
|
|
MEDICINAL CHEMISTRY
QED : 0.792
SAscore : 2.901
Fsp : 0.263
MCE-18 : 39.583
NPscore : 1.469
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.263
H-HT : 0.326
DILI : 0.303
AMES Toxicity : 0.087
Rat Oral Acute Toxicity : 0.315
FDAMDD : 0.757
Skin Sensitization : 0.935
Carcinogencity : 0.069
Eye Corrosion : 0.003
Eye Irritation : 0.22
Respiratory Toxicity : 0.683
Bioconcentration Factor : 1.88
IGC50 : 3.823
LC50FM : 4.341
LC50DM : 6.774
NR-AR : 0.007
NR-AR-LBD: 0.018
NR-AhR : 0.851
NR-Aromatase : 0.135
NR-ER : 0.849
NR-ER-LBD : 0.366
NR-PPAR-gamma : 0.052
SR-ARE : 0.716
SR-ATAD5 : 0.421
SR-HSE : 0.679
SR-MMP : 0.916
SR-p53 : 0.714
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 10
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 10.472
t1/2 : 0.796
|