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CCCCC[C@@H](O)[C@H]1C(=O)O[C@H](C)[C@@H](O)/C=C/C=C/C=C/C=C/C=C(\C)[C@@H](O)[C@H](O)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O
CCCCC[C@@H](O)[C@H]1C(=O)O[C@H](C)[C@@H](O)/C=C/C=C/C=C/C=C/C=C(\C)[C@@H](O)[C@H](O)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O
Optimized 10
CCCCC[C@@H](O)[C@@H]1C[C@@H](O)C[C@@H](O)C[C@@H](O)[C@H](O)/C(C)=C/C=C/C=C/C=C/[C@@H](O)[C@@H](C)OC1=O
C27H44O8
MolWeight496.3
TPSA147.68
logP2.14
QED0.25
SAscore5.37
Similarity0.66
CCCCC[C@@H](O)[C@H]1C(=O)O[C@H](C)[C@H](O)/C=C/C=C/C=C/C=C(\C)C[C@H](O)C[C@H](O)C[C@@H]1O
C26H42O7
MolWeight466.29
TPSA127.45
logP2.82
QED0.31
SAscore5.21
Similarity0.63
CCCCC[C@@H](O)[C@H]1C(=O)O[C@H](C)[C@H](O)/C=C/C=C/C=C/C=C(\C)C[C@H](O)C[C@H](O)[C@@H]1O
C25H40O7
MolWeight452.28
TPSA127.45
logP2.48
QED0.32
SAscore5.2
Similarity0.59
CCCCC[C@@H](O)[C@@H]1C[C@@H](O)C[C@@H](O)[C@@H](O)C/C(C)=C/C=C/C=C/C=C/[C@@H](O)[C@@H](C)OC1=O
C26H42O7
MolWeight466.29
TPSA127.45
logP2.41
QED0.31
SAscore5.23
Similarity0.56
CCCCC[C@@H](O)[C@@H]1C[C@H](O)C[C@@H](O)C/C(C)=C/C=C/C=C/C=C/[C@@H](O)[C@@H](C)OC1=O
C25H40O6
MolWeight436.28
TPSA107.22
logP3.06
QED0.39
SAscore5.07
Similarity0.54
CCCCC[C@@H](O)[C@@H]1C=CC(O)=CC=CC=CC=C[C@H](O)C[C@H](O)C[C@@H](O)[C@@H](O)[C@@H](C)OC1=O
C26H40O8
MolWeight480.27
TPSA147.68
logP2.29
QED0.26
SAscore5.43
Similarity0.52
CCCCC[C@@H](O)[C@@H]1C=C(Br)C=C/C=C/C=C/C=C[C@@H](O)C[C@@H](O)C[C@@H](O)[C@H](O)[C@@H](C)OC1=O
C26H39BrO7
MolWeight542.19
TPSA127.45
logP2.98
QED0.27
SAscore5.38
Similarity0.51
CCCCC[C@@H](O)[C@@H]1C[C@H](O)[C@@H](O)C/C(C)=C/C=C/C=C/C=C/[C@@H](O)[C@@H](C)OC1=O
C24H38O6
MolWeight422.27
TPSA107.22
logP2.78
QED0.4
SAscore5.07
Similarity0.5
CCCCC[C@@H](O)[C@H]1C(=O)O[C@H](C)[C@H](O)C[C@H](O)C=C/C=C/C=C/C=C(\C)C[C@@H]1O
C24H38O6
MolWeight422.27
TPSA107.22
logP2.8
QED0.4
SAscore5.11
Similarity0.5
CCCCC[C@@H](O)[C@H]1C(=O)O[C@H](C)[C@H](O)C=C/C=C/C=C/C=C(\O)C[C@@H]1O
C21H32O6
MolWeight380.22
TPSA107.22
logP2.38
QED0.43
SAscore5.01
Similarity0.5
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)670.84
???
Molecular Refractivity (MR)176.656
???
Volume644
???
Density1.042
???
pKa5.487
???
Check Acidbase
???
nHA12
???
nHD10
???
nRot5
???
nRing1
???
MaxRing28
???
nHet12
???
fChar0
???
nRig29
???
Flexibility0.172
???
Stereo Centers12
???
TPSA228.6
???
logS-4.143
???
logP0.859
???
Medicinal Chemistry
QED0.145
???
SAscore5.964
???
SCscore4.333
???
Fsp30.686
???
NPscore1.608
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.161
???
MDCK Permeability-2.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA-
???
F20%---
???
F30%---
???
Distribution
PPB72.051%
???
VD0.618
???
BBB Penetration---
???
Fu15.132%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate-
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor-
???
CYP3A4 substrate---
???
Excretion
CL2.217
???
T1/20.311
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI--
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization---
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.261
???
IGC501.478
???
LC50FM5.64
???
LC50DM4.647
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor-
???
HIV inhibitor---
???