Canonical Smiles : Cc1=C(C=C2Ccc3=C(C=Cc=C3Oc2=C1O)O)Oc
Inchi Key : Zueqcklqpiwvqy-Uhfffaoysa-N
IUPAC : 3-Methoxy-2-Methyl-5,6-Dihydrobenzo[B][1]Benzoxepine-1,7-Diol
Pubchem ID : 16679963
Smiles : COc1cc2c(c(O)c1C)Oc1cccc(O)c1CC2
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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 : 15
nHet: 4
fChar : 0
nRig : 17
Flexibility : 0.059
Stereo Centers : 0
TPSA : 58.92
logS : -3.605
logP: 3.822
logD7.4 : 3.146
ABSORPTION
Caco-2 Permeability : -4.936
MDCK Permeability : 0.0000241828
Pgp-inhibitor : 0.009
Pgp-substrate : 0.077
HIA : 0.008
F20% : 0.043
F30% : 0.008
DISTRIBUTION
PPB : 0.987162
VD : 0.813
BBB Penetration : 0.066
Fu : 0.0115974
METABOLISM
CYP 1A2 inhibitor : 0.956
CYP 1A2 substrate : 0.948
CYP 2C19 inhibitor : 0.646
CYP 2C19 substrate : 0.363
CYP 2C9 inhibitor : 0.374
CYP 2C9 substrate : 0.875
CYP 2D6 inhibitor : 0.484
CYP 2D6 substrate : 0.911
CYP 3A4 inhibitor : 0.226
CYP 3A4 substrate : 0.497
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MEDICINAL CHEMISTRY
QED : 0.836
SAscore : 2.596
Fsp : 0.25
MCE-18 : 37.4
NPscore : 1.431
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.017
H-HT : 0.023
DILI : 0.052
AMES Toxicity : 0.08
Rat Oral Acute Toxicity : 0.678
FDAMDD : 0.688
Skin Sensitization : 0.948
Carcinogencity : 0.303
Eye Corrosion : 0.005
Eye Irritation : 0.916
Respiratory Toxicity : 0.754
Bioconcentration Factor : 1.484
IGC50 : 4.439
LC50FM : 4.913
LC50DM : 6.034
NR-AR : 0.018
NR-AR-LBD: 0.061
NR-AhR : 0.78
NR-Aromatase : 0.823
NR-ER : 0.876
NR-ER-LBD : 0.757
NR-PPAR-gamma : 0.946
SR-ARE : 0.787
SR-ATAD5 : 0.043
SR-HSE : 0.633
SR-MMP : 0.886
SR-p53 : 0.735
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 : 1
EXCRETION
CL : 11.056
t1/2 : 0.633
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