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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
Huawei CloudSIMM
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
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nRot1
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nRing3
???
MaxRing10
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nHet5
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fChar0
???
nRig18
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Flexibility0.056
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Stereo Centers0
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TPSA90.9
???
logS-3.798
???
logP2.577
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Medicinal Chemistry
QED0.632
???
SAscore2.297
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SCscore2.832
???
Fsp30.0
???
NPscore1.355
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
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GSK RuleAccepted
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Golden TriangleAccepted
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PAINS0 alert(s)
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ALARM NMR Rule2 alert(s)
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BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
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Absorption
Caco-2 Permeability1.0
???
MDCK Permeability1.7e-05
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Pgp-inhibitor---
???
Pgp-substrate---
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HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB95.003%
???
VD1.469
???
BBB Penetration---
???
Fu37.159%
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Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate++
???
CYP2C9 inhibitor+
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor-
???
CYP3A4 substrate---
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Excretion
CL0.879
???
T1/20.353
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
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Skin Sensitization+
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Carcinogencity+
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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)
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NonGenotoxic Carcinogenicity Rule0 alert(s)
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Skin Sensitization Rule3 alert(s)
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Aquatic Toxicity Rule0 alert(s)
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NonBiodegradable Rule1 alert(s)
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SureChEMBL Rule0 alert(s)
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FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???