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CCOCCO[C@@H]1CC[C@@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OC)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC
CCOCCO[C@@H]1CC[C@@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OC)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC
Optimized 10
CCOCCO[C@@H]1CC[C@@H](C[C@@H](C)C(=O)N2CCCC(=O)[C@@H](C)[C@@H](O)C2)C[C@H]1OC
C23H41NO6
MolWeight427.29
TPSA85.3
logP2.5
QED0.57
SAscore4.34
Similarity0.3
CCOCCO[C@@H]1CC[C@H](C[C@@H](C)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](C)c2ccccc2)C[C@H]1OC
C29H45NO6
MolWeight503.32
TPSA74.3
logP4.92
QED0.3
SAscore4.1
Similarity0.3
CCOCCO[C@@H]1CC[C@@H](C[C@@H](C)C(=O)N2CCCC(=O)[C@@H](C)[C@H]2CC)C[C@H]1OC
C24H43NO5
MolWeight425.31
TPSA65.07
logP3.91
QED0.5
SAscore4.39
Similarity0.29
CCOCCO[C@@H]1CC[C@@H](CC(=O)N2C(=O)[C@H](C)N(C)C(=O)c3ccc(OC)cc32)C[C@H]1OC
C25H36N2O7
MolWeight476.25
TPSA94.61
logP3.41
QED0.51
SAscore4.04
Similarity0.28
CCOCCO[C@@H]1CC[C@@H](C[C@@H](C)n2c(=O)c(=O)n(C)c3ccccc32)C[C@H]1OC
C23H34N2O5
MolWeight418.25
TPSA71.69
logP3.1
QED0.46
SAscore3.87
Similarity0.27
CCOCCO[C@@H]1CC[C@@H](C[C@@H](C)C(=O)N2CCCC(=O)N(C)c3ccc(OC)c(OC)c32)C[C@H]1C
C28H44N2O6
MolWeight504.32
TPSA77.54
logP3.92
QED0.43
SAscore4.13
Similarity0.26
CCOCCO[C@@H]1CC[C@@H](C[C@@H](C)C(=O)N2CCC(=O)c3ccc(OC)cc3C2=O)C[C@H]1C
C26H37NO6
MolWeight459.26
TPSA82.14
logP4.02
QED0.52
SAscore3.98
Similarity0.26
CCOCCO[C@@H]1CC[C@@H](C[C@@H](C)C(=O)Nc2ccc(C)cc2C)C[C@H]1OC
C23H37NO4
MolWeight391.27
TPSA56.79
logP4.84
QED0.6
SAscore3.58
Similarity0.26
CCOCCO[C@@H]1CC[C@@H](C[C@@H](C)C(=O)N2CCC(=O)N(C)[C@H](C)[C@H]2c2ccccc2C)C[C@H]1O
C28H44N2O5
MolWeight488.33
TPSA79.31
logP3.74
QED0.54
SAscore4.32
Similarity0.26
CCOCCO[C@@H]1CC[C@@H](C[C@@H](C)C(=O)N2CCCC[C@H]2[C@@H](O)[C@H](C)C(=O)O)C[C@H]1C
C24H43NO6
MolWeight441.31
TPSA96.3
logP3.09
QED0.48
SAscore4.42
Similarity0.25
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)986.29
???
Molecular Refractivity (MR)265.364
???
Volume959
???
Density1.028
???
pKa8.27
???
Check Acidbase
???
nHA14
???
nHD2
???
nRot11
???
nRing4
???
MaxRing35
???
nHet15
???
fChar0
???
nRig49
???
Flexibility0.224
???
Stereo Centers15
???
TPSA193.66
???
logS-4.213
???
logP7.241
???
Medicinal Chemistry
QED0.091
???
SAscore7.346
???
SCscore4.489
???
Fsp30.764
???
NPscore1.653
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.44
???
MDCK Permeability-7.7e-06
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA-
???
F20%-
???
F30%---
???
Distribution
PPB78.564%
???
VD1.515
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor++
???
CYP3A4 substrate+++
???
Excretion
CL3.627
???
T1/20.088
???
Toxicity
hERG Blockers--
???
H-HT+++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization---
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.088
???
IGC501.656
???
LC50FM5.15
???
LC50DM3.132
???
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 Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???