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C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5
C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5
Optimized 10
C=CCN1CC[C@]23c4cccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOC)CCN13
C27H42N2O8
MolWeight522.29
TPSA91.32
logP2.14
QED0.23
SAscore4.88
Similarity0.55
C=CCN1CCOc2cccc(OCCOCCOCCOCCOCCOCCOC)c2[C@H]1C
C26H43NO8
MolWeight497.3
TPSA77.08
logP2.37
QED0.19
SAscore3.41
Similarity0.49
C=CCN1CC[C]2c3cccc(O)c3O[C@H]2[C@@H]1CCOCCOCCOCCOCCOC
C25H38NO7
MolWeight464.26
TPSA78.85
logP2.51
QED0.28
SAscore4.05
Similarity0.47
C=CCN1CC[C@]23CC[C@@H](OCCOCCOCCOCCOCC)[C@H]2C13
C21H37NO5
MolWeight383.27
TPSA49.39
logP2.24
QED0.3
SAscore4.67
Similarity0.44
C=CCN1CC[C@]23c4cccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCC)C13
C23H33NO6
MolWeight419.23
TPSA69.62
logP2.44
QED0.39
SAscore4.71
Similarity0.42
C=CCN1CCc2cccc(O)c2OC[C@H]1OCCOCCOCCOC
C20H31NO6
MolWeight381.22
TPSA69.62
logP1.75
QED0.44
SAscore3.39
Similarity0.39
C=CCNCC1CC[C@H](OCCOCCOCCOC)[C@@H]2Oc3c(O)cccc3[C]12
C23H34NO6
MolWeight420.24
TPSA78.41
logP1.78
QED0.35
SAscore4.22
Similarity0.37
C=CCN1CC[C]2CC[C@@H](OCCOCCOCCOc3ccoc3C)[C@H]1C2
C22H34NO5
MolWeight392.24
TPSA53.3
logP3.05
QED0.38
SAscore4.78
Similarity0.35
C=CCN1CCOc2cccc(O)c2[C@H]1OCCOCCOCCOC1CCC1
C22H33NO6
MolWeight407.23
TPSA69.62
logP3.36
QED0.4
SAscore3.46
Similarity0.35
C=C1CC[C@H](OCCOCCOCCOCO)[C@@H]2c3c(O)cccc3OCCN2C1
C22H33NO7
MolWeight423.23
TPSA89.85
logP1.59
QED0.32
SAscore3.98
Similarity0.33
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)651.79
???
Molecular Refractivity (MR)168.794
???
Volume603
???
Density1.081
???
pKa6.537
???
Check Acidbase
???
nHA12
???
nHD2
???
nRot24
???
nRing5
???
MaxRing0
???
nHet12
???
fChar0
???
nRig23
???
Flexibility1.043
???
Stereo Centers5
???
TPSA126.77
???
logS-2.726
???
logP1.864
???
Medicinal Chemistry
QED0.125
???
SAscore5.718
???
SCscore4.338
???
Fsp30.765
???
NPscore0.918
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule1 alert(s)
???
Absorption
Caco-2 Permeability0.041
???
MDCK Permeability-1.9e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA-
???
F20%---
???
F30%---
???
Distribution
PPB68.399%
???
VD0.726
???
BBB Penetration+
???
Fu32.846%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor--
???
CYP2C9 substrate---
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+++
???
Excretion
CL2.512
???
T1/20.667
???
Toxicity
hERG Blockers++
???
H-HT-
???
DILI---
???
AMES Toxicity+
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.534
???
IGC501.483
???
LC50FM4.712
???
LC50DM5.217
???
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 Rule3 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+
???
HIV inhibitor---
???