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CC(=N)NCCC[C@H](N)C(=O)O
CC(=N)NCCC[C@H](N)C(=O)O
Optimized 10
CC(=N)NCCC[C@H](N)C(=O)OCC(=O)O
C9H17N3O4
MolWeight231.12
TPSA125.5
logP-1.38
QED0.2
SAscore3.19
Similarity0.62
CC(=N)NCCC[C@H](N)C(=O)OC1CC1
C10H19N3O2
MolWeight213.15
TPSA88.2
logP0.08
QED0.26
SAscore3.28
Similarity0.58
CC(=N)NCCC[C@H](N)CCC[C@H](C)C(=O)O
C12H25N3O2
MolWeight243.19
TPSA99.2
logP0.87
QED0.28
SAscore3.58
Similarity0.55
CC(=N)NCCC[C@H](N)c1ccccc1
C12H19N3
MolWeight205.16
TPSA61.9
logP1.35
QED0.39
SAscore2.8
Similarity0.4
CC(=N)NCCC[C@H](C)C(=O)ONC1CCCC1
C13H25N3O2
MolWeight255.19
TPSA74.21
logP2.34
QED0.28
SAscore3.57
Similarity0.37
CCC[C@@H](N)CCCNC(=N)COC(=O)[C@@H](N)CCCNC(C)=N
C16H34N6O2
MolWeight342.27
TPSA150.1
logP0.84
QED0.13
SAscore3.99
Similarity0.37
CC(=N)NCCC[C@H](C)C(=O)ONCCCC1(N)CCC1
C15H30N4O2
MolWeight298.24
TPSA100.23
logP2.15
QED0.21
SAscore3.84
Similarity0.35
CC(=N)NCCC[C@H](N)C(=O)OCC(=N)NCCCc1ccccc1
C18H29N5O2
MolWeight347.23
TPSA124.08
logP1.02
QED0.18
SAscore3.27
Similarity0.35
CC(=N)NCCC[C@H](N)C(=O)OCC(=N)NCCC[C@H](C)NN=C(O)C1=CC=C1
C19H33N7O3
MolWeight407.26
TPSA168.7
logP1.18
QED0.07
SAscore4.54
Similarity0.34
CC(=O)NCCC[C@H](N)C(=O)OCC(=O)NCCCC(C)CN=C(N)c1ccsc1
C20H33N5O4S
MolWeight439.23
TPSA148.9
logP0.8
QED0.15
SAscore3.57
Similarity0.23
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)173.22
???
Molecular Refractivity (MR)46.249
???
Volume172
???
Density1.007
???
pKa10.217
???
Check Acidacid
???
nHA3
???
nHD4
???
nRot5
???
nRing0
???
MaxRing0
???
nHet5
???
fChar0
???
nRig2
???
Flexibility2.5
???
Stereo Centers1
???
TPSA99.2
???
logS-1.087
???
logP-0.235
???
Medicinal Chemistry
QED0.262
???
SAscore3.192
???
SCscore2.164
???
Fsp30.714
???
NPscore1.252
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.186
???
MDCK Permeability-3.6e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB0.000%
???
VD1.325
???
BBB Penetration--
???
Fu100.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.139
???
T1/20.006
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.161
???
IGC50-0.629
???
LC50FM3.542
???
LC50DM8.866
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor-
???
HIV inhibitor---
???