Canonical Smiles : Cc1(Ccc2=C(O1)C(=O)C3=C(C2=O)C=Cc=C3Oc)C
Inchi Key : Pzzdiqyewihaex-Uhfffaoysa-N
IUPAC : 9-Methoxy-2,2-Dimethyl-3,4-Dihydrobenzo[G]Chromene-5,10-Dione
Pubchem ID : 442754
Smiles : COc1cccc2c(O)c3c(c(O)c12)OC(C)(C)C=C3
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 272.1
Volume : 278.965
Density : 0.975
nHA : 4
nHD : 2
nRot : 1
nRing : 3
Max Ring : 14
nHet: 4
fChar : 0
nRig : 16
Flexibility : 0.062
Stereo Centers : 0
TPSA : 58.92
logS : -3.563
logP: 4.261
logD7.4 : 3.43
ABSORPTION
Caco-2 Permeability : -4.788
MDCK Permeability : 0.0000220958
Pgp-inhibitor : 0.464
Pgp-substrate : 0
HIA : 0.03
F20% : 0.003
F30% : 0.004
DISTRIBUTION
PPB : 0.987825
VD : 0.605
BBB Penetration : 0.058
Fu : 0.0420905
METABOLISM
CYP 1A2 inhibitor : 0.927
CYP 1A2 substrate : 0.856
CYP 2C19 inhibitor : 0.468
CYP 2C19 substrate : 0.565
CYP 2C9 inhibitor : 0.646
CYP 2C9 substrate : 0.878
CYP 2D6 inhibitor : 0.817
CYP 2D6 substrate : 0.712
CYP 3A4 inhibitor : 0.49
CYP 3A4 substrate : 0.253
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MEDICINAL CHEMISTRY
QED : 0.781
SAscore : 2.816
Fsp : 0.25
MCE-18 : 39.9
NPscore : 2.32
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.017
H-HT : 0.719
DILI : 0.302
AMES Toxicity : 0.107
Rat Oral Acute Toxicity : 0.834
FDAMDD : 0.157
Skin Sensitization : 0.878
Carcinogencity : 0.84
Eye Corrosion : 0.003
Eye Irritation : 0.567
Respiratory Toxicity : 0.67
Bioconcentration Factor : 1.21
IGC50 : 3.764
LC50FM : 4.19
LC50DM : 6.009
NR-AR : 0.012
NR-AR-LBD: 0.403
NR-AhR : 0.953
NR-Aromatase : 0.51
NR-ER : 0.237
NR-ER-LBD : 0.584
NR-PPAR-gamma : 0.949
SR-ARE : 0.886
SR-ATAD5 : 0.659
SR-HSE : 0.913
SR-MMP : 0.924
SR-p53 : 0.969
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 10
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 3.457
t1/2 : 0.482
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