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C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O
Optimized 10
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)C[C@H]3O
C19H33NO6S
MolWeight403.2
TPSA123.93
logP0.83
QED0.47
SAscore4.4
Similarity0.68
C[C@H](CCC(=O)NCCO)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O
C26H43NO5
MolWeight449.31
TPSA106.86
logP2.09
QED0.5
SAscore4.61
Similarity0.66
C[C]1CC[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)[C@@]3(C)[C@@H](O)C[C@H]12
C22H38NO6S
MolWeight444.24
TPSA123.93
logP1.37
QED0.45
SAscore4.69
Similarity0.64
C[C@@H]1CC[C@H]2C[C@H](O)[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CCC(=O)NCCS(=O)(=O)O)[C@@H]21
C21H37NO5S
MolWeight415.24
TPSA103.7
logP2.52
QED0.55
SAscore4.36
Similarity0.63
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[CH][C@@H]([C@@]3(C)CC[C@@H](O)C3)C[C@H](O)[C@@]21C
C23H40NO6S
MolWeight458.26
TPSA123.93
logP2.33
QED0.41
SAscore4.86
Similarity0.61
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[CH][C@@H](C3(C)CCNCC3)C[C@H](O)[C@@]21C
C23H41N2O5S
MolWeight457.27
TPSA115.73
logP1.99
QED0.42
SAscore4.77
Similarity0.54
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@]2(C)[C@@H](O)C[C@H]2C1
C16H29NO5S
MolWeight347.18
TPSA103.7
logP1.19
QED0.61
SAscore4.03
Similarity0.52
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[CH][C@H]2[C@H](O)C[C@H](O)C[C@@]21C
C18H32NO6S
MolWeight390.2
TPSA123.93
logP1.04
QED0.48
SAscore4.56
Similarity0.5
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]1C[C@H](O)C2(C)C
C17H31NO5S
MolWeight361.19
TPSA103.7
logP1.75
QED0.6
SAscore4.13
Similarity0.5
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC2[C@H]3[CH][C@H](CC[C@@]31C)C2(C)C
C20H34NO4S
MolWeight384.22
TPSA83.47
logP2.8
QED0.66
SAscore5.29
Similarity0.49
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)515.71
???
Molecular Refractivity (MR)131.827
???
Volume478
???
Density1.079
???
pKa6.45
???
Check Acidacid
???
nHA6
???
nHD5
???
nRot7
???
nRing4
???
MaxRing17
???
nHet9
???
fChar0
???
nRig23
???
Flexibility0.304
???
Stereo Centers11
???
TPSA144.16
???
logS-4.122
???
logP2.368
???
Medicinal Chemistry
QED0.327
???
SAscore4.719
???
SCscore3.324
???
Fsp30.962
???
NPscore2.08
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.249
???
MDCK Permeability-2.7e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB71.481%
???
VD0.452
???
BBB Penetration---
???
Fu34.930%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+++
???
Excretion
CL1.454
???
T1/20.947
???
Toxicity
hERG Blockers+
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.975
???
IGC501.508
???
LC50FM5.978
???
LC50DM6.51
???
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 Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor-
???
HIV inhibitor---
???