Canonical Smiles : Cc1=C(C=C2Ccc3=C(C=Cc=C3Oc2=C1Oc)O)O
Inchi Key : Pvxkohcenwlccx-Uhfffaoysa-N
IUPAC : 1-Methoxy-2-Methyl-5,6-Dihydrobenzo[B][1]Benzoxepine-3,7-Diol
Pubchem ID : 16680044
Smiles : COc1c(C)c(O)cc2c1Oc1cccc(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 : -3.569
logP: 4.044
logD7.4 : 3.334
ABSORPTION
Caco-2 Permeability : -4.909
MDCK Permeability : 0.0000238883
Pgp-inhibitor : 0.01
Pgp-substrate : 0.018
HIA : 0.008
F20% : 0.033
F30% : 0.006
DISTRIBUTION
PPB : 0.97941
VD : 0.835
BBB Penetration : 0.085
Fu : 0.0132047
METABOLISM
CYP 1A2 inhibitor : 0.962
CYP 1A2 substrate : 0.934
CYP 2C19 inhibitor : 0.721
CYP 2C19 substrate : 0.279
CYP 2C9 inhibitor : 0.415
CYP 2C9 substrate : 0.905
CYP 2D6 inhibitor : 0.568
CYP 2D6 substrate : 0.91
CYP 3A4 inhibitor : 0.282
CYP 3A4 substrate : 0.532
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MEDICINAL CHEMISTRY
QED : 0.836
SAscore : 2.727
Fsp : 0.25
MCE-18 : 37.4
NPscore : 1.561
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.028
H-HT : 0.019
DILI : 0.041
AMES Toxicity : 0.125
Rat Oral Acute Toxicity : 0.667
FDAMDD : 0.893
Skin Sensitization : 0.945
Carcinogencity : 0.222
Eye Corrosion : 0.007
Eye Irritation : 0.929
Respiratory Toxicity : 0.699
Bioconcentration Factor : 1.791
IGC50 : 4.652
LC50FM : 5.019
LC50DM : 6.081
NR-AR : 0.02
NR-AR-LBD: 0.057
NR-AhR : 0.794
NR-Aromatase : 0.718
NR-ER : 0.91
NR-ER-LBD : 0.856
NR-PPAR-gamma : 0.804
SR-ARE : 0.784
SR-ATAD5 : 0.03
SR-HSE : 0.585
SR-MMP : 0.925
SR-p53 : 0.655
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 : 10.863
t1/2 : 0.509
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