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O=C(O)C(=O)Cc1ccc(O)cc1
O=C(O)C(=O)Cc1ccc(O)cc1
Optimized 10
O=C(O)C(=O)Cc1ccc(-c2ccc(O)cc2)cc1
C15H12O4
MolWeight256.07
TPSA74.6
logP1.83
QED0.82
SAscore1.81
Similarity0.66
O=C(O)C(=O)Cc1ccc(O)c(Cc2ccccc2)c1
C16H14O4
MolWeight270.09
TPSA74.6
logP2.79
QED0.82
SAscore1.98
Similarity0.47
O=C(O)C(=O)Cc1ccc(O)c2ccccc12
C13H10O4
MolWeight230.06
TPSA74.6
logP1.97
QED0.79
SAscore2.02
Similarity0.46
O=C(O)C(=O)Cc1ccc(C(=O)CC2=CC=C(c3ccc(O)cc3)C2)cc1
C22H18O5
MolWeight362.12
TPSA91.67
logP3.49
QED0.58
SAscore2.64
Similarity0.46
CCC(Oc1cc(O)ccc1CC(=O)C(=O)O)C(=O)Cc1ccc(O)cc1
C20H20O7
MolWeight372.12
TPSA121.13
logP1.62
QED0.58
SAscore3.04
Similarity0.45
O=C(O)C(=O)Cc1ccc(O)cc1OC1CCO1
C12H12O6
MolWeight252.06
TPSA93.06
logP0.25
QED0.75
SAscore2.97
Similarity0.42
O=C(O)C(=O)Cc1ccc(O)cc1OC(O)C(O)Cc1ccc(Cl)cc1
C18H17ClO7
MolWeight380.07
TPSA124.29
logP1.21
QED0.4
SAscore3.29
Similarity0.41
O=C(O)C(=O)Cc1ccc(O)cc1OC(O)c1cc[nH]n1
C13H12N2O6
MolWeight292.07
TPSA132.74
logP-0.14
QED0.45
SAscore3.67
Similarity0.41
O=C(O)C(=O)Cc1ccc(O)cc1OC(O)C(=O)C1C=C1
C14H12O7
MolWeight292.06
TPSA121.13
logP0.16
QED0.37
SAscore3.54
Similarity0.4
Cc1ccc(CC(=O)C(=O)O)c(OC(O)C2(O)CC2)c1
C14H16O6
MolWeight280.09
TPSA104.06
logP0.16
QED0.51
SAscore3.29
Similarity0.33
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)180.16
???
Molecular Refractivity (MR)44.454
???
Volume158
???
Density1.14
???
pKa6.346
???
Check Acidacid
???
nHA3
???
nHD2
???
nRot3
???
nRing1
???
MaxRing6
???
nHet4
???
fChar0
???
nRig8
???
Flexibility0.375
???
Stereo Centers0
???
TPSA74.6
???
logS-1.547
???
logP0.588
???
Medicinal Chemistry
QED0.667
???
SAscore1.882
???
SCscore1.888
???
Fsp30.111
???
NPscore0.593
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.857
???
MDCK Permeability-2.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB62.695%
???
VD0.267
???
BBB Penetration--
???
Fu44.868%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.164
???
T1/20.184
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity--
???
Eye Corrosion+
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.196
???
IGC50-0.449
???
LC50FM2.843
???
LC50DM8.628
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???