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O=C(F)Oc1ccccc1C(=O)O
O=C(F)Oc1ccccc1C(=O)O
Optimized 10
O=C(F)Oc1ccccc1[SH]1C=CC=C1C(=O)O
C12H9FO4S
MolWeight268.26
TPSA63.6
logP3.01
QED0.65
SAscore4.56
Similarity0.55
O=C(Oc1cccs1)Oc1ccccc1C(=O)O
C12H8O5S
MolWeight264.26
TPSA72.83
logP3.02
QED0.68
SAscore2.27
Similarity0.54
O=C(F)OCC[C@@H](O)c1ccccc1C(=O)O
C11H11FO5
MolWeight242.2
TPSA83.83
logP1.91
QED0.77
SAscore2.9
Similarity0.53
C=CCN1CCOC1C(=O)Oc1ccccc1C(=O)O
C14H15NO5
MolWeight277.28
TPSA76.07
logP1.13
QED0.49
SAscore3.11
Similarity0.49
O=C(F)c1ccccc1OCC1CC(C(=O)O)C1
C13H13FO4
MolWeight252.24
TPSA63.6
logP2.29
QED0.82
SAscore2.36
Similarity0.47
O=C(O)c1ccccc1C(=O)OC(F)C1CC1
C12H11FO4
MolWeight238.21
TPSA63.6
logP2.25
QED0.82
SAscore2.73
Similarity0.47
O=C(O)Oc1ccccc1C(=O)N1CCOCC1
C12H13NO5
MolWeight251.24
TPSA76.07
logP1.22
QED0.63
SAscore1.89
Similarity0.46
Cc1ccccc1OC(=O)COc1ccccc1C(=O)O
C16H14O5
MolWeight286.28
TPSA72.83
logP2.68
QED0.68
SAscore1.74
Similarity0.45
COc1ccccc1C(=O)Oc1ncncc1C(=O)O
C13H10N2O5
MolWeight274.23
TPSA98.61
logP1.4
QED0.84
SAscore2.17
Similarity0.44
O=C(O)c1ccccc1-c1ccccc1C(=O)O
C14H10O4
MolWeight242.23
TPSA74.6
logP2.75
QED0.87
SAscore1.56
Similarity0.39
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)184.12
???
Molecular Refractivity (MR)40.533
???
Volume146
???
Density1.261
???
pKa6.225
???
Check Acidacid
???
nHA3
???
nHD1
???
nRot2
???
nRing1
???
MaxRing6
???
nHet5
???
fChar0
???
nRig8
???
Flexibility0.25
???
Stereo Centers0
???
TPSA63.6
???
logS-1.9
???
logP1.853
???
Medicinal Chemistry
QED0.712
???
SAscore2.089
???
SCscore1.759
???
Fsp30.0
???
NPscore-0.416
???
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 Permeability1.46
???
MDCK Permeability-1.6e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB83.587%
???
VD0.284
???
BBB Penetration--
???
Fu8.827%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.404
???
T1/20.959
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity++
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion+
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors-0.025
???
IGC50-0.413
???
LC50FM4.053
???
LC50DM9.434
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule5 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???