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N[C@H](CC1CCCCC1)C(=O)N[C@H](CCC(=O)O)C(=O)NCC(=O)O
N[C@H](CC1CCCCC1)C(=O)N[C@H](CCC(=O)O)C(=O)NCC(=O)O
Optimized 10
C[C@H](CC1CCCCC1)C(=O)N[C@H](CCC(=O)O)C(=O)NCC(=O)O
C17H28N2O6
MolWeight356.19
TPSA132.8
logP0.73
QED0.46
SAscore3.0
Similarity0.84
N[C@H](CC1CCCCC1)C(=O)N[C@H](CCC(=O)O)C(=O)NCC(=O)CCC1CC1
C21H35N3O5
MolWeight409.26
TPSA138.59
logP0.86
QED0.36
SAscore3.2
Similarity0.74
N[C@H](CC1CCCCC1)C(=O)N[C@H](CCC(=O)O)C(=O)NCC1CC1=O
C18H29N3O5
MolWeight367.21
TPSA138.59
logP-0.0
QED0.44
SAscore3.39
Similarity0.74
N[C@H](CC1CCCCC1)C(=O)N[C@H](CCC(=O)O)C(=O)NCC1CC1
C18H31N3O4
MolWeight353.23
TPSA121.52
logP0.86
QED0.47
SAscore2.97
Similarity0.73
N[C@H](CC1CCCCC1)C(=O)N[C@H](CCC(=O)O)C(=O)NCC(=O)C1CCCC1
C21H35N3O5
MolWeight409.26
TPSA138.59
logP0.88
QED0.41
SAscore3.17
Similarity0.73
N[C@H](CC1CCCCC1)C(=O)N[C@H](CCC(=O)O)C(=O)NCC(=O)c1ccccc1
C22H31N3O5
MolWeight417.23
TPSA138.59
logP1.0
QED0.4
SAscore2.95
Similarity0.71
C[C@@H]1C[C@H]1C(=O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](N)CC1CCCCC1
C19H31N3O5
MolWeight381.23
TPSA138.59
logP0.5
QED0.47
SAscore3.51
Similarity0.7
N[C@H](CC1CCCCC1)C(=O)N[C@H](CCC(=O)O)C(=O)NCc1ccco1
C19H29N3O5
MolWeight379.21
TPSA134.66
logP0.99
QED0.49
SAscore3.01
Similarity0.67
N[C@H](CC1CCCCC1)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N1CCCC1
C23H38N4O7
MolWeight482.27
TPSA179.13
logP0.03
QED0.25
SAscore3.34
Similarity0.62
O=C(O)CC[C@H](NC(=O)[C@H](O)CC1CCCCC1)C(=O)NCc1ccccc1
C21H30N2O5
MolWeight390.22
TPSA115.73
logP1.98
QED0.49
SAscore2.9
Similarity0.56
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)357.41
???
Molecular Refractivity (MR)88.613
???
Volume332
???
Density1.077
???
pKa7.256
???
Check Acidacid
???
nHA5
???
nHD5
???
nRot10
???
nRing1
???
MaxRing6
???
nHet9
???
fChar0
???
nRig10
???
Flexibility1.0
???
Stereo Centers2
???
TPSA158.82
???
logS-1.411
???
logP-0.165
???
Medicinal Chemistry
QED0.363
???
SAscore2.96
???
SCscore3.863
???
Fsp30.75
???
NPscore0.408
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.122
???
MDCK Permeability9.9e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+
???
F20%+++
???
F30%+++
???
Distribution
PPB49.130%
???
VD0.457
???
BBB Penetration---
???
Fu74.677%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.308
???
T1/20.018
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.054
???
IGC501.426
???
LC50FM3.845
???
LC50DM6.474
???
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---
???