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CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
Optimized 10
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](CO)Oc1ccccc1
C17H23NO9
MolWeight385.14
TPSA165.78
logP-1.2
QED0.32
SAscore4.1
Similarity0.61
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](C)C1CC1
C13H21NO6
MolWeight287.14
TPSA116.09
logP-0.52
QED0.55
SAscore4.22
Similarity0.58
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)c1ccc(C(C)C)cc1
C19H27NO8
MolWeight397.17
TPSA156.55
logP-0.53
QED0.38
SAscore4.06
Similarity0.56
CC(=O)N[C@@H]1[C@H](c2ccc(Cl)cc2)C[C@](O)(C(C)=O)O[C@@H]1[C@H](O)[C@H](O)CO
C18H24ClNO7
MolWeight401.12
TPSA136.32
logP0.03
QED0.44
SAscore4.24
Similarity0.52
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)COCC(=O)N[C@@H](C)[C@H](O)c1ccccc1
C22H32N2O11
MolWeight500.2
TPSA215.11
logP-1.24
QED0.16
SAscore4.46
Similarity0.51
CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(C)=O)O[C@H]([C@H](O)[C@H](O)CO)[C@H]1Oc1ccc(C(F)(F)F)cc1
C20H26F3NO9
MolWeight481.16
TPSA165.78
logP-0.23
QED0.29
SAscore4.49
Similarity0.5
CC(=O)N[C@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@@H]1[C@H](O)c1ccc(C(F)(F)F)cc1
C16H18F3NO7
MolWeight393.1
TPSA136.32
logP-0.24
QED0.49
SAscore3.97
Similarity0.49
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]([C@H](C)O)[C@H]1c1ccc(F)c(Cl)c1
C17H21ClFNO7
MolWeight405.1
TPSA136.32
logP0.2
QED0.49
SAscore4.26
Similarity0.47
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](c1ccccccc(F)cc1)[C@H](C)CO
C22H28FNO7
MolWeight437.18
TPSA136.32
logP1.06
QED0.45
SAscore4.52
Similarity0.47
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]([C@H](C)O)[C@H]1/C=C/c1ccc(O)cc1
C19H25NO8
MolWeight395.16
TPSA156.55
logP-0.09
QED0.4
SAscore4.33
Similarity0.47
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)309.27
???
Molecular Refractivity (MR)64.787
???
Volume261
???
Density1.185
???
pKa8.152
???
Check Acidacid
???
nHA8
???
nHD7
???
nRot5
???
nRing1
???
MaxRing6
???
nHet10
???
fChar0
???
nRig8
???
Flexibility0.625
???
Stereo Centers6
???
TPSA176.78
???
logS-0.322
???
logP-3.872
???
Medicinal Chemistry
QED0.268
???
SAscore4.213
???
SCscore2.695
???
Fsp30.818
???
NPscore1.575
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.279
???
MDCK Permeability-4.5e-05
???
Pgp-inhibitor---
???
Pgp-substrate++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB38.776%
???
VD0.402
???
BBB Penetration---
???
Fu66.770%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.257
???
T1/20.525
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.634
???
IGC500.569
???
LC50FM3.268
???
LC50DM7.061
???
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---
???