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O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
Optimized 10
O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1OF
C6H9FO7
MolWeight212.03
TPSA116.45
logP-2.14
QED0.41
SAscore4.26
Similarity0.64
C[C@H]1C[C@H](O[C@H]2[C@@H](C(=O)O)O[C@H](O)[C@H](O)[C@H]2O)C1
C11H18O7
MolWeight262.11
TPSA116.45
logP-1.28
QED0.5
SAscore4.01
Similarity0.51
CC1(C)[C@H](O)C[C@H]1OO[C@H]1[C@@H](C(=O)O)O[C@H](O)[C@H](O)[C@H]1O
C12H20O9
MolWeight308.11
TPSA145.91
logP-1.76
QED0.29
SAscore4.75
Similarity0.49
CC1=CC(=C[C@H]2[C@@H](C(=O)O)O[C@H](O)[C@H](O)[C@H]2O)C1C
C13H18O6
MolWeight270.11
TPSA107.22
logP-0.42
QED0.55
SAscore4.92
Similarity0.48
O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1C=CC1=C(F)C=C1
C12H13FO6
MolWeight272.07
TPSA107.22
logP-0.6
QED0.55
SAscore4.85
Similarity0.47
O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1OOC(O)[C@@H]1CC[C@@H](O)C1
C12H20O10
MolWeight324.11
TPSA166.14
logP-2.02
QED0.18
SAscore4.87
Similarity0.46
CC(=CC=C[C@H]1[C@@H](C(=O)O)O[C@H](O)[C@H](O)[C@@H]1O)C1CC1
C14H20O6
MolWeight284.13
TPSA107.22
logP0.17
QED0.54
SAscore4.49
Similarity0.46
CC1[C@@H](O)O[CH]C1(O)OO[C@H]1[C@@H](C(=O)O)O[C@H](O)[C@@H]1O
C10H15O10
MolWeight295.07
TPSA155.14
logP-2.16
QED0.21
SAscore5.41
Similarity0.43
O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1C=Cc1ccccc1Cl
C14H15ClO6
MolWeight314.06
TPSA107.22
logP0.25
QED0.65
SAscore3.93
Similarity0.43
O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1OOC(O)c1ccc(Cl)c(Cl)c1
C13H14Cl2O9
MolWeight384.0
TPSA145.91
logP-0.31
QED0.26
SAscore4.36
Similarity0.41
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)194.14
???
Molecular Refractivity (MR)36.536
???
Volume154
???
Density1.261
???
pKa7.224
???
Check Acidacid
???
nHA6
???
nHD5
???
nRot1
???
nRing1
???
MaxRing6
???
nHet7
???
fChar0
???
nRig7
???
Flexibility0.143
???
Stereo Centers5
???
TPSA127.45
???
logS0.234
???
logP-3.129
???
Medicinal Chemistry
QED0.298
???
SAscore3.702
???
SCscore1.355
???
Fsp30.833
???
NPscore2.023
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.588
???
MDCK Permeability-4.9e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA---
???
F20%+++
???
F30%+++
???
Distribution
PPB12.167%
???
VD0.442
???
BBB Penetration---
???
Fu85.187%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.653
???
T1/20.009
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors-0.255
???
IGC50-0.979
???
LC50FM2.998
???
LC50DM8.419
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???