Canonical Smiles : COC1=CC2=C(C(=O)CC(O2)C3=CC=CC=C3)C(=C1)OC
Inchi Key : IAFBOKYTDSDNHV-AWEZNQCLSA-N
IUPAC : (2S)-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one
Pubchem ID : 689011
Smiles : COC1=CC2=C(C(=O)CC(O2)C3=CC=CC=C3)C(=C1)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 284.1
Volume : 293.625
Density : 0.968
nHA : 4
nHD : 0
nRot : 3
nRing : 3
Max Ring : 10
nHet: 4
fChar : 0
nRig : 18
Flexibility : 0.167
Stereo Centers : 1
TPSA : 44.76
logS : -4.888
logP: 2.936
logD7.4 : 3.082
ABSORPTION
Caco-2 Permeability : -4.676
MDCK Permeability : 0.0000313127
Pgp-inhibitor : 0.979
Pgp-substrate : 0
HIA : 0.007
F20% : 0.002
F30% : 0.005
DISTRIBUTION
PPB : 0.924947
VD : 0.75
BBB Penetration : 0.555
Fu : 0.0381961
METABOLISM
CYP 1A2 inhibitor : 0.83
CYP 1A2 substrate : 0.895
CYP 2C19 inhibitor : 0.969
CYP 2C19 substrate : 0.79
CYP 2C9 inhibitor : 0.905
CYP 2C9 substrate : 0.882
CYP 2D6 inhibitor : 0.61
CYP 2D6 substrate : 0.9
CYP 3A4 inhibitor : 0.822
CYP 3A4 substrate : 0.498
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MEDICINAL CHEMISTRY
QED : 0.866
SAscore : 2.542
Fsp : 0.235
MCE-18 : 51.048
NPscore : 1.072
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.065
H-HT : 0.247
DILI : 0.891
AMES Toxicity : 0.504
Rat Oral Acute Toxicity : 0.312
FDAMDD : 0.375
Skin Sensitization : 0.143
Carcinogencity : 0.463
Eye Corrosion : 0.005
Eye Irritation : 0.743
Respiratory Toxicity : 0.921
Bioconcentration Factor : 2.001
IGC50 : 4.735
LC50FM : 6.975
LC50DM : 6.657
NR-AR : 0.01
NR-AR-LBD: 0.05
NR-AhR : 0.905
NR-Aromatase : 0.063
NR-ER : 0.265
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.383
SR-ARE : 0.138
SR-ATAD5 : 0.652
SR-HSE : 0.069
SR-MMP : 0.547
SR-p53 : 0.696
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 : 0
EXCRETION
CL : 8.703
t1/2 : 0.15
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