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O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OCc1ccccc1F)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1F)C(=O)N[C@H]1c2ccccc2C[C@H]1O
O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OCc1ccccc1F)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1F)C(=O)N[C@H]1c2ccccc2C[C@H]1O
Optimized 10
O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@@H](OCc1ccccc1F)[C@H](O)[C@H](O)Cc1ccccc1F
C27H27F2NO5
MolWeight483.19
TPSA99.02
logP3.2
QED0.38
SAscore3.81
Similarity0.63
O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](O)[C@@H](OCc1ccccc1F)C(=O)OCc1ccccc1
C27H26FNO6
MolWeight479.17
TPSA105.09
logP3.14
QED0.41
SAscore3.59
Similarity0.55
O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@@H](O)[C@H](O)[C@H](OCc1ccccc1F)c1ccccc1
C26H26FNO5
MolWeight451.18
TPSA99.02
logP2.82
QED0.42
SAscore3.73
Similarity0.53
O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](O)[C@@H](OCc1ccccc1F)C(=O)N[C@H]1C[C@H]1O
C23H25FN2O6
MolWeight444.17
TPSA128.12
logP0.66
QED0.39
SAscore4.01
Similarity0.53
O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@@H](O)[C@@H](OCc1ccccc1F)c1cccc2ccccc12
C29H26FNO4
MolWeight471.18
TPSA78.79
logP4.3
QED0.37
SAscore3.6
Similarity0.53
O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@@H](O)[C@H](OCc1ccccc1F)[C@H](O)c1ccccc1
C26H26FNO5
MolWeight451.18
TPSA99.02
logP2.75
QED0.42
SAscore3.73
Similarity0.52
O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](O)[C@@H](OCc1ccccc1F)C(=O)OCC1CC1
C24H26FNO6
MolWeight443.17
TPSA105.09
logP2.11
QED0.51
SAscore3.74
Similarity0.47
CN(C)C(=O)[C@H](OCc1ccccc1F)[C@@H](O)C(=O)N[C@H]1c2ccccc2C[C@H]1O
C22H25FN2O5
MolWeight416.17
TPSA99.1
logP1.12
QED0.62
SAscore3.67
Similarity0.45
O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@@H](O)[C@@H](O)C(=O)OCc1ccccc1F
C20H20FNO6
MolWeight389.13
TPSA116.09
logP0.48
QED0.53
SAscore3.45
Similarity0.45
O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](O)[C@@H](OCc1ccccc1F)C(=O)N1CCOCC1
C24H27FN2O6
MolWeight458.19
TPSA108.33
logP1.38
QED0.56
SAscore3.71
Similarity0.43
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)688.72
???
Molecular Refractivity (MR)176.041
???
Volume592
???
Density1.163
???
pKa6.114
???
Check Acidbase
???
nHA8
???
nHD6
???
nRot13
???
nRing6
???
MaxRing9
???
nHet12
???
fChar0
???
nRig34
???
Flexibility0.382
???
Stereo Centers8
???
TPSA157.58
???
logS-2.774
???
logP2.706
???
Medicinal Chemistry
QED0.125
???
SAscore4.598
???
SCscore3.535
???
Fsp30.316
???
NPscore-0.007
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.061
???
MDCK Permeability-1.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate++
???
HIA+
???
F20%+++
???
F30%+++
???
Distribution
PPB99.132%
???
VD1.272
???
BBB Penetration---
???
Fu46.865%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor-
???
CYP2C9 substrate-
???
CYP3A4 inhibitor+
???
CYP3A4 substrate+
???
Excretion
CL2.059
???
T1/20.321
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.121
???
IGC501.8
???
LC50FM5.328
???
LC50DM4.652
???
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 Rule1 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+
???
HIV inhibitor---
???