BackBack |Pangu Molecule Optimizer
CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Optimized 10
CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1C1CC1
C17H32O4S
MolWeight332.2
TPSA69.92
logP3.5
QED0.54
SAscore3.91
Similarity0.73
CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1c1cccs1
C18H30O4S2
MolWeight374.16
TPSA69.92
logP3.93
QED0.55
SAscore3.92
Similarity0.66
CCCCCCCCS[C@H]1[CH][C@@H](O)[C@H](O)[C@@H](CO)O1
C14H27O4S
MolWeight291.16
TPSA69.92
logP2.1
QED0.56
SAscore4.12
Similarity0.66
CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OCCC1CC1
C19H36O5S
MolWeight376.23
TPSA79.15
logP3.23
QED0.43
SAscore3.87
Similarity0.64
CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1c1ccc(O)cc1
C20H32O5S
MolWeight384.2
TPSA90.15
logP3.89
QED0.46
SAscore3.78
Similarity0.64
CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N1CCOCC1
C18H35NO5S
MolWeight377.22
TPSA82.39
logP2.15
QED0.49
SAscore3.92
Similarity0.64
CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[SH]1C=CC=CC1
C19H34O4S2
MolWeight390.19
TPSA69.92
logP3.24
QED0.34
SAscore5.06
Similarity0.64
CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1Oc1cccs1
C18H30O5S2
MolWeight390.15
TPSA79.15
logP3.45
QED0.5
SAscore4.07
Similarity0.64
CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N1CCCCO1
C18H35NO5S
MolWeight377.22
TPSA82.39
logP2.36
QED0.5
SAscore4.22
Similarity0.64
CCCCCCCCS(=O)(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
C13H27NO6S
MolWeight325.16
TPSA116.09
logP0.81
QED0.41
SAscore3.65
Similarity0.56
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)308.44
???
Molecular Refractivity (MR)79.601
???
Volume294
???
Density1.049
???
pKa7.657
???
Check Acidbase
???
nHA6
???
nHD4
???
nRot9
???
nRing1
???
MaxRing6
???
nHet6
???
fChar0
???
nRig6
???
Flexibility1.5
???
Stereo Centers5
???
TPSA90.15
???
logS-1.536
???
logP0.88
???
Medicinal Chemistry
QED0.473
???
SAscore3.667
???
SCscore2.213
???
Fsp31.0
???
NPscore0.992
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.162
???
MDCK Permeability-8.6e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+
???
F20%---
???
F30%---
???
Distribution
PPB82.229%
???
VD2.936
???
BBB Penetration-
???
Fu64.900%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.757
???
T1/20.184
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors0.581
???
IGC501.747
???
LC50FM4.362
???
LC50DM9.119
???
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 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???