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O=S(=O)(O)O[C@@H]1[C@@H](OS(=O)(=O)O)[C@@H](O)O[C@H](CO)[C@H]1O
O=S(=O)(O)O[C@@H]1[C@@H](OS(=O)(=O)O)[C@@H](O)O[C@H](CO)[C@H]1O
Optimized 10
O=S(=O)(O)O[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](c2ccccc2)[C@H]1OS(=O)(=O)O
C12H16O11S2
MolWeight400.01
TPSA176.89
logP-0.7
QED0.42
SAscore4.05
Similarity0.62
O=S(=O)(O)O[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@H]1OS(=O)(=O)c1ccc(C2CC2)cc1
C15H20O11S2
MolWeight440.04
TPSA176.89
logP-0.69
QED0.3
SAscore3.95
Similarity0.57
O=S(=O)(O)O[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1OC1=CC=CC1
C11H16O9S
MolWeight324.05
TPSA142.75
logP-0.36
QED0.44
SAscore4.58
Similarity0.57
O=S(=O)(O)O[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1OS(=O)(=O)OO[SH](=O)(O)c1ccccc1
C12H18O15S3
MolWeight497.98
TPSA232.65
logP-1.49
QED0.09
SAscore5.15
Similarity0.56
O=S(=O)(O)O[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1OS(=O)(=O)Oc1ccc(C(F)(F)F)cc1
C13H15F3O12S2
MolWeight484.0
TPSA186.12
logP-0.13
QED0.35
SAscore4.15
Similarity0.55
C[Si]1(O[C@H]2[C@H](OS(=O)(=O)O)[C@@H](O)O[C@H](CO)[C@H]2O)C=CC=CC1
C12H20O9SSi
MolWeight368.06
TPSA142.75
logP-1.16
QED0.35
SAscore5.28
Similarity0.53
CC1=CC(F)=C1C=CO[C@H]1[C@H](OS(=O)(=O)O)[C@@H](O)O[C@H](CO)[C@H]1O
C13H17FO9S
MolWeight368.06
TPSA142.75
logP-0.39
QED0.35
SAscore4.91
Similarity0.51
O=S(=O)(O)O[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1OS(=O)(=O)c1ccc(-c2ccccc2)cc1
C18H20O11S2
MolWeight476.04
TPSA176.89
logP0.08
QED0.3
SAscore3.75
Similarity0.51
C[Si](C)(O[C@H]1[C@H](O)[C@H](CO)O[C@@H](O)[C@@H]1OS(=O)(=O)O)c1ccccc1
C14H22O9SSi
MolWeight394.08
TPSA142.75
logP-0.92
QED0.34
SAscore4.13
Similarity0.49
O=S(=O)(O)O[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@H]1Oc1ccc(F)cc1C1=CC1
C15H17FO9S
MolWeight392.06
TPSA142.75
logP0.24
QED0.48
SAscore4.21
Similarity0.48
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)340.28
???
Molecular Refractivity (MR)56.816
???
Volume240
???
Density1.418
???
pKa6.69
???
Check Acidacid
???
nHA10
???
nHD5
???
nRot5
???
nRing1
???
MaxRing6
???
nHet14
???
fChar0
???
nRig10
???
Flexibility0.5
???
Stereo Centers5
???
TPSA197.12
???
logS-0.066
???
logP-3.567
???
Medicinal Chemistry
QED0.309
???
SAscore4.128
???
SCscore1.941
???
Fsp31.0
???
NPscore1.913
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.34
???
MDCK Permeability-4.0e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB35.209%
???
VD0.613
???
BBB Penetration-
???
Fu67.783%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.268
???
T1/20.47
???
Toxicity
hERG Blockers---
???
H-HT--
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors-0.351
???
IGC501.107
???
LC50FM3.485
???
LC50DM6.711
???
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 Rule1 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???