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CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O
CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O
Optimized 10
CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)C[C@H](CC(=O)O)C1CC1
C17H27NO2
MolWeight277.2
TPSA63.32
logP3.75
QED0.7
SAscore4.54
Similarity0.63
CCC1=C[C@H]2C(=O)[C@@](CN)(CC(=O)O)C[C@H]2C1
C13H19NO3
MolWeight237.14
TPSA80.39
logP1.25
QED0.72
SAscore4.45
Similarity0.58
CCC1=C[C@@H]2[C@H](C1)CC(CN)(CN)[C@@H]2CC(=O)CC(=O)O
C16H26N2O3
MolWeight294.19
TPSA106.41
logP0.74
QED0.48
SAscore4.58
Similarity0.51
CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)OCCC1=C[C@@H]2[C@H](C1)CN2CC(=O)O
C22H32N2O4
MolWeight388.24
TPSA92.86
logP2.68
QED0.47
SAscore4.9
Similarity0.48
CCC1=C[C@@H]2[C@H](C1)C[C@](CN)(CC(=O)O)CC2(CC)Cc1ccccc1
C23H33NO2
MolWeight355.25
TPSA63.32
logP4.63
QED0.69
SAscore4.17
Similarity0.48
CCC1=C[C@H]2C(CCC3=C[C@@H]4[C@H](C3)C[C@]4(CN)CC(=O)O)[C@@](CN)(CC(=O)O)C[C@H]2C1
C25H38N2O4
MolWeight430.28
TPSA126.64
logP2.98
QED0.39
SAscore5.32
Similarity0.48
CCC1=C[C@H]2[C@@H](CC(=O)NC)C[C@@](CN)(CC(=O)O)C[C@H]2C1
C17H28N2O3
MolWeight308.21
TPSA92.42
logP1.47
QED0.65
SAscore4.4
Similarity0.46
CCC1=C[C@@H]2[C@H](C1)C[C@](CN)(CC(=O)O)CN2CC(=O)OC
C16H26N2O4
MolWeight310.19
TPSA92.86
logP0.63
QED0.56
SAscore4.33
Similarity0.46
CCC1=C[C@H]2[C@@H](C1)C[C@@]2(CN)Cc1ccc(CC)cc1
C19H27N
MolWeight269.21
TPSA26.02
logP4.78
QED0.8
SAscore3.75
Similarity0.46
CCC1=C[C@@H]2[C@H](C1)C[C@](CN)(CC(=O)O)C[C@@H]2C1C=CC=C1
C19H27NO2
MolWeight301.2
TPSA63.32
logP3.12
QED0.76
SAscore4.7
Similarity0.45
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)209.14
???
Molecular Refractivity (MR)58.33
???
Volume222.3
???
Density0.94
???
Check Acidacid
???
nHA2
???
nHD2
???
nRot4
???
nRing2
???
MaxRing7
???
nHet3
???
fChar0
???
nRig9
???
Flexibility0.44
???
Stereo Centers3
???
TPSA63.32
???
logS-1.729
???
logP2.134
???
Medicinal Chemistry
QED0.69
???
SAscore4.25
???
SCscore3.386
???
Fsp30.75
???
NPscore1.46
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.812
???
MDCK Permeability-0.0
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%-
???
F30%+++
???
Distribution
PPB37.699%
???
VD0.86
???
BBB Penetration+++
???
Fu77.713%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL3.819
???
T1/20.913
???
Toxicity
hERG Blockers---
???
H-HT+++
???
DILI---
???
AMES Toxicity++
???
FDAMDD+++
???
Skin Sensitization+++
???
Carcinogencity-
???
Eye Corrosion+++
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors0.693
???
IGC50-0.132
???
LC50FM4.286
???
LC50DM6.366
???
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 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???