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CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1
CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1
Optimized 10
CCCCCOc1ccc(-c2ccc(C(=O)N[C@@H]3C[C@@H](O)[C@@H](O)c4ccc(C)cc4C3=O)cc2)cc1
C30H33NO5
MolWeight487.24
TPSA95.86
logP5.12
QED0.31
SAscore3.37
Similarity0.35
CCCCCOc1ccc(-c2ccc(C(=O)N[C@H]3C[C@H](O)[C@H](O)C(=O)N[C@@H](C)[C@H]3O)cc2)cc1
C26H34N2O6
MolWeight470.24
TPSA128.12
logP2.5
QED0.38
SAscore3.75
Similarity0.35
CCCCCOc1ccc(-c2ccc(C(=O)N[C@H]3C[C@@H](O)[C@@H](O)[C@@H](C)C3=O)cc2)cc1
C25H31NO5
MolWeight425.22
TPSA95.86
logP3.55
QED0.56
SAscore3.42
Similarity0.34
CCCCCOc1ccc(-c2ccc(C(=O)N[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)C(=O)N3)cc2)cc1
C25H32N2O5
MolWeight440.23
TPSA107.89
logP3.41
QED0.47
SAscore3.6
Similarity0.34
CCCCCOc1ccc(-c2ccc(C(=O)N[C@H]3C[C@@H](O)[C@@H](O)[C@@H]4C(=O)N(C)C[C@H]34)cc2)cc1
C27H34N2O5
MolWeight466.25
TPSA99.1
logP3.76
QED0.52
SAscore3.73
Similarity0.34
CCCCCOc1ccc(-c2ccc(C(=O)N[C@H]3C[C@H](O)[C@@H](O)[C@H]4CC[C@H]3C(=O)N4)cc2)cc1
C27H34N2O5
MolWeight466.25
TPSA107.89
logP3.34
QED0.45
SAscore4.41
Similarity0.33
CCCCCOc1ccc(-c2ccc(C(=O)N[C@@H]3C[C@@H](O)[C@@H](O)C3=O)cc2)cc1
C23H27NO5
MolWeight397.19
TPSA95.86
logP2.89
QED0.6
SAscore3.18
Similarity0.33
CCCCCOc1ccc(-c2ccc(C(=O)N[C@H]3C[C@@H](O)[C@@H](O)C3=O)cc2)cc1
C23H27NO5
MolWeight397.19
TPSA95.86
logP2.89
QED0.6
SAscore3.18
Similarity0.33
CCCCCOc1ccc(-c2ccc(C(=O)N[C@@H]3CN[C@@H](C)[C@@H](O)[C@H](O)C3)cc2)cc1
C25H34N2O4
MolWeight426.25
TPSA90.82
logP3.58
QED0.49
SAscore3.42
Similarity0.32
CCCCCOc1ccc(-c2ccc(C(=O)N[C@@H]3C[C@@H](O)[C@@H](O)[C@@H]3O)cc2)cc1
C23H29NO5
MolWeight399.2
TPSA99.02
logP2.98
QED0.51
SAscore3.15
Similarity0.32
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)1140.25
???
Molecular Refractivity (MR)293.385
???
Volume1021
???
Density1.117
???
pKa6.681
???
Check Acidbase
???
nHA17
???
nHD14
???
nRot14
???
nRing7
???
MaxRing27
???
nHet24
???
fChar0
???
nRig60
???
Flexibility0.233
???
Stereo Centers15
???
TPSA377.42
???
logS-3.387
???
logP-0.927
???
Medicinal Chemistry
QED0.068
???
SAscore6.584
???
SCscore4.493
???
Fsp30.466
???
NPscore0.581
???
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 Permeability-0.387
???
MDCK Permeability-1.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB84.586%
???
VD0.592
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor--
???
CYP3A4 substrate++
???
Excretion
CL3.127
???
T1/20.006
???
Toxicity
hERG Blockers++
???
H-HT+++
???
DILI---
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization---
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.079
???
IGC501.897
???
LC50FM5.151
???
LC50DM2.28
???
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 Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor--
???