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C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
Optimized 10
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OCC
C21H26O6
MolWeight374.17
TPSA93.06
logP0.78
QED0.56
SAscore6.59
Similarity0.8
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC1CC1
C22H26O6
MolWeight386.17
TPSA93.06
logP0.57
QED0.55
SAscore6.69
Similarity0.77
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@@H]32
C17H20O4
MolWeight288.14
TPSA66.76
logP-0.22
QED0.52
SAscore6.82
Similarity0.73
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]32
C17H20O4
MolWeight288.14
TPSA66.76
logP-0.08
QED0.52
SAscore6.82
Similarity0.73
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)N1CCOCC1
C23H29NO6
MolWeight415.2
TPSA96.3
logP0.32
QED0.49
SAscore6.56
Similarity0.71
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OCCc1ccccc1
C27H30O6
MolWeight450.2
TPSA93.06
logP1.95
QED0.54
SAscore6.33
Similarity0.64
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3c1ccc(O)cc1
C24H26O5
MolWeight394.18
TPSA86.99
logP1.91
QED0.5
SAscore6.52
Similarity0.64
C=C1C[C@@]23C[C@@]1(O)CC[C@H]2[C@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3c1ccccc1
C24H26O4
MolWeight378.18
TPSA66.76
logP1.98
QED0.58
SAscore6.44
Similarity0.63
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2C3c1ccc(C)cc1
C25H28O4
MolWeight392.2
TPSA66.76
logP2.31
QED0.57
SAscore6.45
Similarity0.62
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2C3=O
C18H20O5
MolWeight316.13
TPSA83.83
logP0.06
QED0.51
SAscore6.84
Similarity0.62
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)346.38
???
Molecular Refractivity (MR)85.173
???
Volume300
???
Density1.155
???
pKa7.383
???
Check Acidacid
???
nHA5
???
nHD3
???
nRot1
???
nRing5
???
MaxRing7
???
nHet6
???
fChar0
???
nRig24
???
Flexibility0.042
???
Stereo Centers8
???
TPSA104.06
???
logS-2.276
???
logP1.027
???
Medicinal Chemistry
QED0.484
???
SAscore6.69
???
SCscore2.646
???
Fsp30.684
???
NPscore3.652
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.645
???
MDCK Permeability-4.6e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+
???
F20%---
???
F30%---
???
Distribution
PPB35.688%
???
VD0.699
???
BBB Penetration---
???
Fu44.618%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.849
???
T1/20.968
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.582
???
IGC501.099
???
LC50FM6.145
???
LC50DM7.2
???
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 Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???