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O=C(OC[C@H]1O[C@](O)(COC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@@H]1OC(=O)c1cccnc1)c1cccnc1
O=C(OC[C@H]1O[C@](O)(COC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@@H]1OC(=O)c1cccnc1)c1cccnc1
Optimized 10
O=C(OC[C@H]1O[C@](O)(COC(=O)c2cccnc2)[C@H]1OC(=O)c1cccnc1)c1cccnc1
C23H19N3O8
MolWeight465.12
TPSA147.03
logP1.53
QED0.38
SAscore3.67
Similarity0.74
O=C(OC[C@H]1O[C@](O)(COC(=O)c2cccnc2)[C@H]1OC(=O)c1cccnc1)c1ccccc1
C24H20N2O8
MolWeight464.12
TPSA134.14
logP2.23
QED0.39
SAscore3.54
Similarity0.68
O=C(OC[C@H]1O[C@](O)(COC(=O)c2cccnc2)[C@H]1Oc1cccnc1)c1cccnc1
C22H19N3O7
MolWeight437.12
TPSA129.96
logP2.22
QED0.52
SAscore3.69
Similarity0.63
O=C(O[C@H]1[C@@H](COC(=O)c2cccnc2)O[C@]1(O)COC(=O)c1cccnc1)C1=CC1
C21H18N2O8
MolWeight426.11
TPSA134.14
logP1.3
QED0.48
SAscore3.86
Similarity0.58
O=C(OC[C@H]1O[C@](O)(COC(=O)c2cccnc2)[C@H]1OC(=O)C1CC1)c1cccnc1
C21H20N2O8
MolWeight428.12
TPSA134.14
logP0.97
QED0.48
SAscore3.7
Similarity0.55
O=C(OC[C@H]1O[C@](O)(COC(=O)c2cccnc2)[C@H]1OC(=O)C(F)F)c1cccnc1
C19H16F2N2O8
MolWeight438.09
TPSA134.14
logP1.24
QED0.46
SAscore3.85
Similarity0.54
O=C(OC[C@H]1OC(O)(C(=O)Oc2cccnc2)[C@H]1OC(=O)c1cccnc1Cl)c1cccnc1
C22H16ClN3O8
MolWeight485.06
TPSA147.03
logP1.87
QED0.38
SAscore3.83
Similarity0.48
O=C(O[C@H]1[C@@H](COC(=O)c2cccnc2)O[C@]1(O)Cc1cccnc1)C1=CC1
C20H18N2O6
MolWeight382.12
TPSA107.84
logP1.5
QED0.71
SAscore3.84
Similarity0.45
O=C(O)O[C@H]1[C@@H](COC(=O)c2cccnc2)O[C@]1(O)COC(=O)c1ccc[nH]1
C17H16N2O9
MolWeight392.09
TPSA157.27
logP0.51
QED0.45
SAscore3.93
Similarity0.43
O=C(O)O[C@H]1[C@@H](COC(=O)c2cccnc2)O[C@]1(O)COC(=O)c1ccco1
C17H15NO10
MolWeight393.07
TPSA154.62
logP0.64
QED0.51
SAscore3.8
Similarity0.43
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)600.54
???
Molecular Refractivity (MR)145.743
???
Volume500
???
Density1.201
???
pKa5.021
???
Check Acidbase
???
nHA14
???
nHD1
???
nRot10
???
nRing5
???
MaxRing6
???
nHet14
???
fChar0
???
nRig33
???
Flexibility0.303
???
Stereo Centers4
???
TPSA186.22
???
logS-2.769
???
logP1.819
???
Medicinal Chemistry
QED0.205
???
SAscore4.066
???
SCscore2.136
???
Fsp30.2
???
NPscore0.535
???
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-0.189
???
MDCK Permeability-3.0e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+
???
F20%---
???
F30%---
???
Distribution
PPB89.833%
???
VD1.911
???
BBB Penetration--
???
Fu14.043%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor-
???
CYP2C9 substrate--
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate--
???
Excretion
CL1.999
???
T1/20.115
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.26
???
IGC501.849
???
LC50FM5.319
???
LC50DM5.194
???
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 Rule0 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???