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CC(C)[C@H](NC(=O)c1ccc(C(=O)NCC(=O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
CC(C)[C@H](NC(=O)c1ccc(C(=O)NCC(=O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
Optimized 10
CC(C)[C@H](NC(=O)c1ccc(C(=O)NCC(=O)O)cc1)C(=O)N1[CH]CCC1
C19H24N3O5
MolWeight374.17
TPSA115.81
logP0.51
QED0.66
SAscore3.0
Similarity0.55
CC(C)[C@H](NC(=O)c1ccc(C(=O)NCC(=O)O)cc1)C(=O)N1CCC[C@H]1c1ccc(F)cc1
C25H28FN3O5
MolWeight469.2
TPSA115.81
logP2.4
QED0.55
SAscore2.88
Similarity0.55
CC(C)[C@H](NC(=O)c1ccc(C(=O)NCC(=O)O)cc1)C(=O)C1CCC1
C19H24N2O5
MolWeight360.17
TPSA112.57
logP1.02
QED0.65
SAscore2.53
Similarity0.54
CCNC(=O)c1ccc(C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
C16H19F3N2O3
MolWeight344.13
TPSA75.27
logP2.23
QED0.83
SAscore2.51
Similarity0.54
CC(C)[C@H](NC(=O)c1ccc(C(=O)NCC(=O)O)cc1)C(=O)[C@H]1CC12CCC2
C21H26N2O5
MolWeight386.18
TPSA112.57
logP1.29
QED0.63
SAscore3.56
Similarity0.5
CCNC(=O)c1ccc(C(=O)N[C@H](C(=O)N2CC[C@H]2C)C(C)C)cc1
C19H27N3O3
MolWeight345.21
TPSA78.51
logP1.76
QED0.83
SAscore2.75
Similarity0.5
CC(C)[C@@H]1CCC1[C@@H](NC(=O)c1ccc(C(=O)NCC(=O)O)cc1)C(C)C
C21H30N2O4
MolWeight374.22
TPSA95.5
logP2.49
QED0.65
SAscore3.32
Similarity0.49
CC(C)[C@H](NC(=O)c1ccc(C(=O)N2CCCC2)cc1)C(=O)C(F)(F)F
C18H21F3N2O3
MolWeight370.15
TPSA66.48
logP2.53
QED0.87
SAscore2.53
Similarity0.49
CC(C)[C@H](NC(=O)c1ccc(C(=O)N2CCCC2)cc1)C(=O)N1CC[C@@H]1C(=O)O
C21H27N3O5
MolWeight401.2
TPSA107.02
logP0.96
QED0.75
SAscore2.8
Similarity0.46
CC(C)[C@H](NC(=O)c1ccc(C(=O)NCF)cc1)C(=O)N1[C@H]2CCC[C@@H]21
C19H24FN3O3
MolWeight361.18
TPSA78.28
logP1.59
QED0.6
SAscore3.43
Similarity0.46
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)570.57
???
Molecular Refractivity (MR)135.069
???
Volume497
???
Density1.148
???
pKa5.113
???
Check Acidacid
???
nHA6
???
nHD4
???
nRot11
???
nRing2
???
MaxRing6
???
nHet14
???
fChar0
???
nRig17
???
Flexibility0.647
???
Stereo Centers3
???
TPSA161.98
???
logS-3.32
???
logP1.519
???
Medicinal Chemistry
QED0.314
???
SAscore3.467
???
SCscore4.916
???
Fsp30.538
???
NPscore-0.582
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.113
???
MDCK Permeability-3.9e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA--
???
F20%-
???
F30%-
???
Distribution
PPB68.725%
???
VD0.447
???
BBB Penetration---
???
Fu18.633%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL1.543
???
T1/20.833
???
Toxicity
hERG Blockers+
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.208
???
IGC501.96
???
LC50FM5.477
???
LC50DM5.616
???
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 Rule1 alert(s)
???
NonBiodegradable Rule4 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule5 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???