BackBack |Pangu Molecule Optimizer
CC(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O
CC(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O
Optimized 10
CC(=O)N[C@@H](Cc1ccc2c(c1)CCC2(F)F)C(=O)N[C@H]1CCCCN(Cc2ccc(O)cc2)C1=O
C27H31F2N3O4
MolWeight499.23
TPSA98.74
logP3.43
QED0.55
SAscore3.46
Similarity0.53
CC(=O)N[C@@H](Cc1ccc(C(F)(F)C=O)cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(O)cc2)C1
C26H31F2N3O4
MolWeight487.23
TPSA98.74
logP3.01
QED0.47
SAscore3.32
Similarity0.52
CC(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)NC1CCc2ccccc21
C21H21F3N2O2
MolWeight390.16
TPSA58.2
logP3.31
QED0.82
SAscore2.82
Similarity0.47
CC(=O)N[C@@H](CC=CC=C(COO)C(F)(F)P=O)C(=O)N[C@H]1CCCCN(Cc2ccc(O)cc2)C1=O
C24H30F2N3O7P
MolWeight541.18
TPSA145.27
logP2.68
QED0.14
SAscore4.18
Similarity0.45
CC(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)NC1CCCNC1=O
C17H20F3N3O3
MolWeight371.15
TPSA87.3
logP1.21
QED0.73
SAscore2.97
Similarity0.43
CC(=O)N[C@@H](Cc1ccc(Cl)c(C(F)(F)F)c1)C(=O)N[C@H]1CCCCN(C(=O)O)C1=O
C19H21ClF3N3O5
MolWeight463.11
TPSA115.81
logP2.52
QED0.62
SAscore3.23
Similarity0.42
CC(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)=O)cc1)C(=O)N[C@@H]1[CH]CCCC1
C18H22F2N2O4P
MolWeight399.13
TPSA92.34
logP2.89
QED0.69
SAscore3.89
Similarity0.42
CC(=O)N[C@@H](Cc1ccc(C(F)(F)C(=O)O)cc1)CN1CCCc2ccccc21
C22H24F2N2O3
MolWeight402.18
TPSA69.64
logP2.76
QED0.75
SAscore2.94
Similarity0.42
CC(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N[C@H]1CCCCN(C2CC2)C1
C21H28F3N3O2
MolWeight411.21
TPSA61.44
logP2.66
QED0.76
SAscore2.95
Similarity0.4
CC(=O)N[C@@H](Cc1ccc(P(=O)(O)O)cc1)C(=O)N[C@H]1CCCCO1
C16H23N2O6P
MolWeight370.13
TPSA124.96
logP0.46
QED0.53
SAscore3.44
Similarity0.39
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)613.6
???
Molecular Refractivity (MR)156.766
???
Volume531
???
Density1.156
???
pKa4.458
???
Check Acidacid
???
nHA4
???
nHD4
???
nRot10
???
nRing4
???
MaxRing7
???
nHet12
???
fChar0
???
nRig29
???
Flexibility0.345
???
Stereo Centers2
???
TPSA136.04
???
logS-3.762
???
logP4.325
???
Medicinal Chemistry
QED0.252
???
SAscore3.386
???
SCscore4.999
???
Fsp30.323
???
NPscore-0.489
???
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 Permeability0.329
???
MDCK Permeability-2.4e-05
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+
???
F20%---
???
F30%---
???
Distribution
PPB98.439%
???
VD0.477
???
BBB Penetration---
???
Fu16.699%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate++
???
CYP3A4 inhibitor++
???
CYP3A4 substrate--
???
Excretion
CL1.999
???
T1/20.956
???
Toxicity
hERG Blockers++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.553
???
IGC502.137
???
LC50FM5.554
???
LC50DM5.573
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor--
???