Canonical Smiles : Cc1=C(C=C2Cc(C3=Cc=Cc=C3Oc2=C1Oc)O)O
Inchi Key : Sioaiwjgwnusdr-Uhfffaoysa-N
IUPAC : 1-Methoxy-2-Methyl-5,6-Dihydrobenzo[B][1]Benzoxepine-3,6-Diol
Pubchem ID : 16679965
Smiles : COc1c(C)c(O)cc2c1Oc1ccccc1C(O)C2
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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 : 1
TPSA : 58.92
logS : -3.224
logP: 2.964
logD7.4 : 2.683
ABSORPTION
Caco-2 Permeability : -4.823
MDCK Permeability : 0.0000224804
Pgp-inhibitor : 0.003
Pgp-substrate : 0.008
HIA : 0.007
F20% : 0.004
F30% : 0.002
DISTRIBUTION
PPB : 0.925238
VD : 0.574
BBB Penetration : 0.101
Fu : 0.0446538
METABOLISM
CYP 1A2 inhibitor : 0.896
CYP 1A2 substrate : 0.926
CYP 2C19 inhibitor : 0.396
CYP 2C19 substrate : 0.796
CYP 2C9 inhibitor : 0.098
CYP 2C9 substrate : 0.858
CYP 2D6 inhibitor : 0.316
CYP 2D6 substrate : 0.87
CYP 3A4 inhibitor : 0.072
CYP 3A4 substrate : 0.82
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MEDICINAL CHEMISTRY
QED : 0.837
SAscore : 3.107
Fsp : 0.25
MCE-18 : 54.4
NPscore : 1.498
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.046
H-HT : 0.024
DILI : 0.048
AMES Toxicity : 0.081
Rat Oral Acute Toxicity : 0.723
FDAMDD : 0.927
Skin Sensitization : 0.932
Carcinogencity : 0.154
Eye Corrosion : 0.003
Eye Irritation : 0.835
Respiratory Toxicity : 0.468
Bioconcentration Factor : 1.314
IGC50 : 3.966
LC50FM : 4.61
LC50DM : 5.717
NR-AR : 0.173
NR-AR-LBD: 0.046
NR-AhR : 0.805
NR-Aromatase : 0.725
NR-ER : 0.651
NR-ER-LBD : 0.081
NR-PPAR-gamma : 0.157
SR-ARE : 0.408
SR-ATAD5 : 0.028
SR-HSE : 0.113
SR-MMP : 0.712
SR-p53 : 0.253
Acute/Aquatic Toxicity Rule : 2
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 : 11.785
t1/2 : 0.485
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