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O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
Optimized 10
O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(F)c12
C15H9FO4
MolWeight272.05
TPSA70.67
logP2.27
QED0.71
SAscore2.37
Similarity0.81
O=c1occ(O)c(=O)c2c(O)cc(O)cc2occ1-c1ccc(O)cc1
C18H12O8
MolWeight356.05
TPSA141.34
logP2.18
QED0.52
SAscore3.23
Similarity0.73
CCON=c1c(=O)c(-c2ccc(O)cc2)coc2cc(O)cc(O)c2c1=O
C19H15NO7
MolWeight369.08
TPSA129.56
logP1.61
QED0.6
SAscore2.88
Similarity0.72
O=c1c(O)cccc2c(O)cc(O)cc2occ1-c1ccc(O)cc1
C19H14O6
MolWeight338.08
TPSA111.13
logP2.44
QED0.54
SAscore2.84
Similarity0.68
O=c1c(-c2ccc(O)cc2)coc2cc(O)c3c(O)cccc3c12
C19H12O5
MolWeight320.07
TPSA90.9
logP3.15
QED0.46
SAscore2.45
Similarity0.68
O=c1c(-c2ccc(O)o2)coc2cc(O)cc(O)c12
C13H8O6
MolWeight260.03
TPSA104.04
logP1.51
QED0.62
SAscore2.97
Similarity0.65
O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c2c(=O)oc2ccncc12
C21H13NO7
MolWeight391.07
TPSA134.0
logP1.69
QED0.45
SAscore3.13
Similarity0.64
O=C1C=C(c2ccc(O)cc2)C(=O)N1c1coc2cc(O)cc(O)c12
C18H11NO6
MolWeight337.06
TPSA111.21
logP2.26
QED0.62
SAscore2.91
Similarity0.64
O=c1ccc2c(O)cc(O)cc2occ(-c2ccc(O)cc2)c(=O)[nH]1
C18H13NO6
MolWeight339.07
TPSA123.76
logP1.74
QED0.54
SAscore2.92
Similarity0.64
O=C1CC1Cn1oc(=O)c(-c2ccc(O)cc2)coc2cc(O)cc(O)c2c1=O
C20H15NO8
MolWeight397.08
TPSA143.11
logP1.91
QED0.61
SAscore4.02
Similarity0.62
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)270.24
???
Molecular Refractivity (MR)72.914
???
Volume223
???
Density1.212
???
pKa7.095
???
Check Acidbase
???
nHA5
???
nHD3
???
nRot1
???
nRing3
???
MaxRing10
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nHet5
???
fChar0
???
nRig18
???
Flexibility0.056
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Stereo Centers0
???
TPSA90.9
???
logS-3.798
???
logP2.577
???
Medicinal Chemistry
QED0.632
???
SAscore2.297
???
SCscore2.832
???
Fsp30.0
???
NPscore1.355
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.0
???
MDCK Permeability1.7e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB95.003%
???
VD1.469
???
BBB Penetration---
???
Fu37.159%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate++
???
CYP2C9 inhibitor+
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor-
???
CYP3A4 substrate---
???
Excretion
CL0.879
???
T1/20.353
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.375
???
IGC501.723
???
LC50FM5.234
???
LC50DM9.387
???
Tox21 Pathway
NR-AR---
???
NR-AR-LBD---
???
NR-AhR+++
???
NR-Aromatase---
???
NR-ER+++
???
NR-ER-LBD++
???
NR-PPAR-gamma-
???
SR-ARE+++
???
SR-ATAD5+++
???
SR-HSE-
???
SR-MMP+++
???
SR-p53++
???
Toxicophore Rules
Acute Toxicity Rule0 alert(s)
???
Genotoxic Carcinogenicity Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???