BackBack |Pangu Molecule Optimizer
NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
Optimized 10
NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1Cl
C17H33ClN4O9
MolWeight472.19
TPSA242.15
logP-2.01
QED0.16
SAscore5.21
Similarity0.61
C[C@@H](N)c1cc(F)cc(Cl)c1O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@@H](CN)[C@H](O)[C@@H](O)[C@@H]2N)[C@H]1O
C19H29ClFN3O8
MolWeight481.16
TPSA195.9
logP-0.09
QED0.23
SAscore4.67
Similarity0.38
NC[C@@H]1O[C@H](O[C@H]2[C@@H](c3cccs3)[C@H](O)[C@H](N)O[C@@H]2CO)[C@@H](N)[C@@H]1O
C15H25N3O6S
MolWeight375.15
TPSA166.44
logP-1.89
QED0.33
SAscore4.82
Similarity0.34
C=C1CC([C@@H]2C[C@@H](N)[C@H](O)[C@H]2O[C@H]2O[C@@H](CN)[C@@H](O)C(O)[C@@H]2N)=CC=C1Cl
C18H28ClN3O5
MolWeight401.17
TPSA157.21
logP-0.2
QED0.34
SAscore5.27
Similarity0.34
NC[C@@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@H](N)[C@H]2Oc2ccc(F)c(CO)c2)[C@@H](O)[C@H]1O
C17H26FN3O6
MolWeight387.18
TPSA166.44
logP-1.64
QED0.32
SAscore4.37
Similarity0.34
NC[C@@H]1O[C@H](O[C@H]2[C@H](c3ccc(CO)cc3)C[C@@H](N)[C@@H]2O)[C@@H](N)[C@@H]1O
C17H27N3O5
MolWeight353.2
TPSA157.21
logP-1.16
QED0.36
SAscore4.36
Similarity0.32
NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](c3ccc(F)cc3Cl)O[C@@H]2CO)[C@@H](N)[C@@H]1O
C16H22ClFN2O6
MolWeight392.12
TPSA140.42
logP-0.51
QED0.43
SAscore4.32
Similarity0.31
CC[C@@H]1[C@H](O)[C@H](N)O[C@H](CO)[C@H]1O[C@H]1O[C@@H](CN)[CH][C@H](O)[C@@H]1O
C14H27N2O7
MolWeight335.18
TPSA160.65
logP-2.23
QED0.31
SAscore5.21
Similarity0.31
NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](N)[C@@H]2c2ccccc2)[C@@H](O)[C@@H]1O
C16H24N2O6
MolWeight340.16
TPSA140.42
logP-1.52
QED0.42
SAscore4.24
Similarity0.3
NC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H]2Oc2ccc([N+](=O)[O-])cc2)[C@H](N)[C@H]1O
C16H24N4O7
MolWeight384.16
TPSA189.35
logP-0.63
QED0.28
SAscore4.34
Similarity0.29
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)615.3
???
Molecular Refractivity (MR)136.39
???
Volume550.19
???
Density1.12
???
Check Acidbase
???
nHA19
???
nHD13
???
nRot9
???
nRing4
???
MaxRing6
???
nHet19
???
fChar0
???
nRig23
???
Flexibility0.39
???
Stereo Centers19
???
TPSA347.32
???
logS-1.407
???
logP-2.787
???
Medicinal Chemistry
QED0.11
???
SAscore5.51
???
SCscore3.521
???
Fsp31.0
???
NPscore1.16
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule2 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.911
???
MDCK Permeability-0.0
???
Pgp-inhibitor---
???
Pgp-substrate-
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB28.712%
???
VD0.252
???
BBB Penetration---
???
Fu33.432%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL1.772
???
T1/20.178
???
Toxicity
hERG Blockers---
???
H-HT---
???
DILI---
???
AMES Toxicity--
???
FDAMDD---
???
Skin Sensitization---
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.826
???
IGC501.799
???
LC50FM3.439
???
LC50DM4.694
???
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 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???