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CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C
CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C
Optimized 10
CCOC(=O)C(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)c3ccccc3)[C@H]2SC1(C)C
C20H24N2O6S
MolWeight420.14
TPSA102.01
logP2.07
QED0.55
SAscore3.54
Similarity0.66
CCOC(=O)OC(C)OC(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2c1ccccc1
C19H24N2O6S
MolWeight408.14
TPSA94.17
logP3.25
QED0.45
SAscore3.84
Similarity0.66
CCOC(=O)OC(C)OC(=O)[C@@H]1CC[C@@H](NC(=O)[C@H](N)c2ccccc2)C1(C)C
C21H30N2O6
MolWeight406.21
TPSA116.95
logP2.95
QED0.53
SAscore3.84
Similarity0.64
CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](N3C(=O)c4ccccc4C3=O)[C@H]2SC1(C)C
C21H22N2O8S
MolWeight462.11
TPSA119.52
logP2.59
QED0.28
SAscore3.93
Similarity0.58
CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](N)[C@H]2SC1(C)C
C13H20N2O6S
MolWeight332.1
TPSA108.16
logP1.16
QED0.45
SAscore4.01
Similarity0.58
CCOC(=O)OC(C)OC(=O)[C@H]1S[C@@H]2[C@H](Nc3ccccc3)C(=O)N12
C16H18N2O6S
MolWeight366.09
TPSA94.17
logP1.49
QED0.46
SAscore3.98
Similarity0.55
CCOC(=O)OC(C)OC(=O)[C@@H](NC(=O)[C@H](N)c1ccccc1)C(C)(C)C
C19H28N2O6
MolWeight380.19
TPSA116.95
logP2.43
QED0.55
SAscore3.42
Similarity0.54
CCOC(=O)OC(C)OC(=O)[CH]N1C(=O)[C@@H](Nc2ccccc2)C1(C)C
C18H23N2O6
MolWeight363.16
TPSA94.17
logP2.21
QED0.45
SAscore3.84
Similarity0.49
CCOC(=O)OC(C)OC(=O)[C@H]1c2ccccc2S[C@@H]2[C@H](N)C(=O)N12
C16H18N2O6S
MolWeight366.09
TPSA108.16
logP1.2
QED0.48
SAscore4.09
Similarity0.49
CCOC(=O)OC(C)OC(=O)N[C@@H]1[C@H](N)C(=O)N1c1ccccc1
C15H19N3O6
MolWeight337.13
TPSA120.19
logP0.77
QED0.47
SAscore3.65
Similarity0.49
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)465.16
???
Molecular Refractivity (MR)115.05
???
Volume440.68
???
Density1.06
???
Check Acidbase
???
nHA9
???
nHD2
???
nRot11
???
nRing3
???
MaxRing7
???
nHet11
???
fChar0
???
nRig18
???
Flexibility0.61
???
Stereo Centers5
???
TPSA137.26
???
logS-3.244
???
logP2.205
???
Medicinal Chemistry
QED0.35
???
SAscore3.99
???
SCscore2.811
???
Fsp30.52
???
NPscore0.47
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule2 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.13
???
MDCK Permeability-0.0
???
Pgp-inhibitor---
???
Pgp-substrate--
???
HIA--
???
F20%++
???
F30%++
???
Distribution
PPB63.235%
???
VD0.332
???
BBB Penetration---
???
Fu23.086%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+++
???
Excretion
CL5.816
???
T1/20.176
???
Toxicity
hERG Blockers---
???
H-HT+++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.665
???
IGC503.276
???
LC50FM4.92
???
LC50DM6.221
???
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 Rule4 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule4 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???