BackBack |Pangu Molecule Optimizer
NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
Optimized 10
C[C@H]1[C@H](NC(=O)[C@@H](O)CCN)C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2O)[C@@H]1O
C17H34N4O6
MolWeight390.25
TPSA186.31
logP-1.49
QED0.24
SAscore4.75
Similarity0.56
NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](CO)O[C@H]1O[C@H]1CC[C@H](N)C1
C15H30N4O5
MolWeight346.22
TPSA166.08
logP-1.02
QED0.29
SAscore4.51
Similarity0.44
Cc1ccc([C@@H]2[C@H](O[C@H]3O[C@H](CN)CC[C@H]3F)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN)cc1
C22H35FN4O4
MolWeight438.26
TPSA145.85
logP0.61
QED0.39
SAscore4.66
Similarity0.42
NCC[C@H](O)C(=O)N[C@@H]1C[C@@H](N)[C@H](O)[C@H](CO)O1
C10H21N3O5
MolWeight263.15
TPSA151.06
logP-2.15
QED0.3
SAscore4.38
Similarity0.37
C[C@@H]1CC[C@@H](CN)O[C@@H]1O[C@H]1c2ccccc2[C@H](NC(=O)[C@@H](O)CCN)C[C@@H]1N
C21H34N4O4
MolWeight406.26
TPSA145.85
logP0.36
QED0.44
SAscore4.59
Similarity0.36
CO[C@H]1[C@H](NC(=O)[C@@H](O)CCN)C[C@@H](N)[C@@H](Oc2cc(CN)ccc2Cl)[C@@H]1O
C18H29ClN4O5
MolWeight416.18
TPSA166.08
logP-0.14
QED0.31
SAscore4.24
Similarity0.35
C[C@@H]1CO[C@H](CN)[C@@H](N)C[C@H]1NC(=O)[C@@H](O)CCN
C12H26N4O3
MolWeight274.2
TPSA136.62
logP-1.56
QED0.39
SAscore4.28
Similarity0.34
NC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@@H]1NC(=O)c1ccco1
C17H28N4O6
MolWeight384.2
TPSA179.22
logP-1.41
QED0.32
SAscore4.45
Similarity0.34
NCC[C@H](O)C(=O)N[C@@H]1CC[C@@H](N)[C@@H](Oc2ccc(CO)c(Cl)c2)C[C@@H]1O
C18H28ClN3O5
MolWeight401.17
TPSA151.06
logP0.39
QED0.34
SAscore4.04
Similarity0.31
CC[C@H]1O[C@@H](C2=CC=C(Cl)C2)[C@H](NC(=O)[C@@H](O)CCN)C[C@@H]1N
C16H26ClN3O3
MolWeight343.17
TPSA110.6
logP0.94
QED0.56
SAscore4.74
Similarity0.29
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)552.31
???
Molecular Refractivity (MR)130.61
???
Volume514.65
???
Density1.07
???
Check Acidbase
???
nHA15
???
nHD11
???
nRot11
???
nRing3
???
MaxRing6
???
nHet16
???
fChar0
???
nRig19
???
Flexibility0.58
???
Stereo Centers14
???
TPSA297.27
???
logS-0.757
???
logP-2.163
???
Medicinal Chemistry
QED0.12
???
SAscore5.27
???
SCscore4.441
???
Fsp30.95
???
NPscore1.54
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.943
???
MDCK Permeability-0.0
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB16.658%
???
VD0.399
???
BBB Penetration-
???
Fu34.280%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+++
???
Excretion
CL1.611
???
T1/20.187
???
Toxicity
hERG Blockers---
???
H-HT--
???
DILI++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization---
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.341
???
IGC502.044
???
LC50FM3.911
???
LC50DM5.001
???
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 Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???