Canonical Smiles : CC1=C(C2=C(C=CC3=C(C=CC=C3O2)O)C(=C1OC)OC)O
Inchi Key : RFGJXYPXWRVBTQ-UHFFFAOYSA-N
IUPAC : 3,4-dimethoxy-2-methylbenzo[b][1]benzoxepine-1,7-diol
Pubchem ID : 11609116
Smiles : COc1c(C)c(O)c2c(c1OC)C=Cc1c(O)cccc1O2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 300.1
Volume : 302.415
Density : 0.992
nHA : 5
nHD : 2
nRot : 2
nRing : 3
Max Ring : 15
nHet: 5
fChar : 0
nRig : 17
Flexibility : 0.118
Stereo Centers : 0
TPSA : 68.15
logS : -3.865
logP: 4.076
logD7.4 : 3.367
ABSORPTION
Caco-2 Permeability : -4.854
MDCK Permeability : 0.000017566
Pgp-inhibitor : 0.11
Pgp-substrate : 0.001
HIA : 0.029
F20% : 0.002
F30% : 0.002
DISTRIBUTION
PPB : 0.997205
VD : 0.424
BBB Penetration : 0.024
Fu : 0.0269232
METABOLISM
CYP 1A2 inhibitor : 0.895
CYP 1A2 substrate : 0.945
CYP 2C19 inhibitor : 0.535
CYP 2C19 substrate : 0.844
CYP 2C9 inhibitor : 0.332
CYP 2C9 substrate : 0.88
CYP 2D6 inhibitor : 0.3
CYP 2D6 substrate : 0.898
CYP 3A4 inhibitor : 0.401
CYP 3A4 substrate : 0.575
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MEDICINAL CHEMISTRY
QED : 0.755
SAscore : 3.004
Fsp : 0.176
MCE-18 : 36
NPscore : 1.79
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.049
H-HT : 0.063
DILI : 0.527
AMES Toxicity : 0.111
Rat Oral Acute Toxicity : 0.997
FDAMDD : 0.668
Skin Sensitization : 0.953
Carcinogencity : 0.464
Eye Corrosion : 0.006
Eye Irritation : 0.932
Respiratory Toxicity : 0.608
Bioconcentration Factor : 1.374
IGC50 : 3.809
LC50FM : 4.862
LC50DM : 6.383
NR-AR : 0.007
NR-AR-LBD: 0.04
NR-AhR : 0.931
NR-Aromatase : 0.911
NR-ER : 0.496
NR-ER-LBD : 0.644
NR-PPAR-gamma : 0.834
SR-ARE : 0.858
SR-ATAD5 : 0.823
SR-HSE : 0.854
SR-MMP : 0.933
SR-p53 : 0.972
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 7
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.192
t1/2 : 0.425
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