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CC(=O)O[C@@]12CO[C@@H]1CC[C@@]1(C)[C@@H]3O[C@H](CN(C)C)O[C@@H]3C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ncccc4F)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
CC(=O)O[C@@]12CO[C@@H]1CC[C@@]1(C)[C@@H]3O[C@H](CN(C)C)O[C@@H]3C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ncccc4F)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
Optimized 10
CC(=O)O[C@@]12CCO[C@@H]1C1=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](CN(C)C)Nc3ccccc3)C[C]12
C24H31N2O6
MolWeight443.22
TPSA97.33
logP1.89
QED0.59
SAscore4.65
Similarity0.3
CC(=O)O[C@@H]1O[C@H]2[C@@H]3OCCN(C(C)=O)[C@H]3CC[C@]2(C)[C@H]1OC(=O)c1ccc(F)cc1
C22H26FNO7
MolWeight435.17
TPSA91.37
logP2.13
QED0.67
SAscore4.3
Similarity0.27
CC(=O)O[C@@]12CCO[C@@H]1C=C(C)[C@H](OC(=O)[C@H](O)C1=NC(NC(=O)OC(C)(C)C)=N1)C2(C)C
C22H31N3O8
MolWeight465.21
TPSA145.11
logP1.57
QED0.36
SAscore4.88
Similarity0.27
C=C1[C@H](OC(=O)[C@H](NC(=O)OC(C)(C)C)C2CC2)C(C)=C[C@H]2OCC[C@@]12OC(C)=O
C22H31NO7
MolWeight421.21
TPSA100.16
logP2.72
QED0.41
SAscore4.56
Similarity0.26
CC(=O)O[C@@]12CCO[C@@H]1C=C(C)[C@@H](OC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C2(F)F
C21H31F2NO7
MolWeight447.21
TPSA100.16
logP3.04
QED0.39
SAscore4.47
Similarity0.26
Cc1noc2c1CCN(C(=O)OC(C)(C)C)[C@H]2OC(=O)c1ccccc1
C19H22N2O5
MolWeight358.15
TPSA81.87
logP3.94
QED0.76
SAscore3.15
Similarity0.25
CC(=O)O[C@@]12CCO[C@@H]1C=C(C)[C@@H](OC(=O)[C@H](O)c1nc(-c3ccc(F)cc3)ncc1C)C2(C)C
C26H29FN2O6
MolWeight484.2
TPSA107.84
logP3.51
QED0.51
SAscore4.52
Similarity0.25
CC(=O)O[C@@]12CCO[C@@H]1C=C(C)[C@@H](O)[C@@H]2OC(=O)[C@H](C)c1ccccc1
C20H24O6
MolWeight360.16
TPSA82.06
logP2.04
QED0.65
SAscore4.26
Similarity0.24
CC(=O)O[C@@]12CCO[C@@H]1C[C@@H](C)[C@@H]2OC(=O)[C@H](O)c1ccccc1
C18H22O6
MolWeight334.14
TPSA82.06
logP1.64
QED0.85
SAscore4.1
Similarity0.24
Cc1nocc1CCN([CH][C@H](O)C(=O)O[C@H](CN(C)C)c1ccccc1)C(=O)OC(C)(C)C
C24H34N3O6
MolWeight460.24
TPSA105.34
logP3.06
QED0.54
SAscore4.09
Similarity0.24
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)881.99
???
Molecular Refractivity (MR)221.042
???
Volume781
???
Density1.129
???
pKa8.228
???
Check Acidbase
???
nHA15
???
nHD3
???
nRot10
???
nRing7
???
MaxRing19
???
nHet17
???
fChar0
???
nRig40
???
Flexibility0.25
???
Stereo Centers12
???
TPSA201.51
???
logS-3.45
???
logP4.565
???
Medicinal Chemistry
QED0.17
???
SAscore6.45
???
SCscore4.693
???
Fsp30.63
???
NPscore1.243
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.352
???
MDCK Permeability-1.1e-05
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA--
???
F20%---
???
F30%---
???
Distribution
PPB99.405%
???
VD1.275
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+++
???
Excretion
CL3.868
???
T1/20.008
???
Toxicity
hERG Blockers++
???
H-HT++
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.144
???
IGC501.727
???
LC50FM5.86
???
LC50DM3.327
???
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 Rule4 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule7 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???