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CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CN
CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CN
Optimized 10
CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)C1C=CC(CN)=CN1
C16H23N3O7
MolWeight369.15
TPSA174.37
logP-2.19
QED0.26
SAscore5.04
Similarity0.63
CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)C1=C(C(F)F)C=C[C@H]1[C@H](C)CN
C18H24F2N2O6
MolWeight402.16
TPSA142.11
logP-0.6
QED0.4
SAscore5.14
Similarity0.54
CCc1nccc([C@@H](C)O)c1[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(C)=O
C19H26N2O8
MolWeight410.17
TPSA169.44
logP-0.58
QED0.34
SAscore4.56
Similarity0.54
CC(=O)N[C@@H]1[C@@H]([C@H](O)[C@H](O)CN)OC(C(=O)O)=C[C@H]1Oc1ccc(C(C)C)cc1Cl
C20H27ClN2O7
MolWeight442.15
TPSA151.34
logP0.8
QED0.4
SAscore4.2
Similarity0.53
CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CNCC(=O)c1ccc(Cl)cc1C
C20H25ClN2O8
MolWeight456.13
TPSA165.42
logP-0.76
QED0.27
SAscore4.14
Similarity0.53
CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)c1sccc1C(C)C
C16H21NO6S
MolWeight355.11
TPSA116.09
logP0.48
QED0.63
SAscore4.25
Similarity0.53
CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)C(C)CNC[C@H](O)c1ccc(O)cc1
C20H28N2O8
MolWeight424.18
TPSA168.58
logP-0.85
QED0.27
SAscore4.28
Similarity0.51
CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)C=C(CN)c1ccc(F)cc1
C18H21FN2O6
MolWeight380.14
TPSA142.11
logP-0.44
QED0.46
SAscore4.15
Similarity0.51
CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)C(C)CCCN=C1C=CSCO1
C18H26N2O7S
MolWeight414.15
TPSA137.68
logP0.25
QED0.42
SAscore5.05
Similarity0.5
C/C=C(\C)[C@H](c1ccc(C(C)C)cc1C)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(C)=O
C24H33NO6
MolWeight431.23
TPSA116.09
logP1.78
QED0.49
SAscore4.38
Similarity0.46
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)290.11
???
Molecular Refractivity (MR)65.27
???
Volume265.87
???
Density1.09
???
Check Acidacid
???
nHA7
???
nHD6
???
nRot6
???
nRing1
???
MaxRing6
???
nHet9
???
fChar0
???
nRig8
???
Flexibility0.75
???
Stereo Centers5
???
TPSA162.34
???
logS-1.181
???
logP-2.468
???
Medicinal Chemistry
QED0.31
???
SAscore4.23
???
SCscore3.877
???
Fsp30.64
???
NPscore1.33
???
Lipinski RuleAccepted
???
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-0.223
???
MDCK Permeability-0.0
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA--
???
F20%---
???
F30%---
???
Distribution
PPB25.896%
???
VD0.335
???
BBB Penetration---
???
Fu100.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL3.646
???
T1/20.989
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity+++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.289
???
IGC50-0.044
???
LC50FM3.792
???
LC50DM4.88
???
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 Rule2 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???