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CC(Cn1ccnn1)([C@@H](N/C=C/C=O)C(=O)O)[SH](=O)=O
CC(Cn1ccnn1)([C@@H](N/C=C/C=O)C(=O)O)[SH](=O)=O
Optimized 10
CC(Cn1ccnn1)([C@@H](NCCC=O)C(=O)O)[SH](=O)=O
C10H16N4O5S
MolWeight304.08
TPSA131.25
logP-1.69
QED0.28
SAscore4.59
Similarity0.66
CC(Cn1ccnn1)([C@@H](NC=CC=O)C(=O)O)[si]1cccs1
C13H16N4O3SSi
MolWeight336.07
TPSA97.11
logP-0.06
QED0.41
SAscore5.13
Similarity0.59
CC(Cn1ccnn1)(C1=CC=C(Br)C1)[C@@H](NC=CC=O)C(=O)O
C15H17BrN4O3
MolWeight380.05
TPSA97.11
logP0.92
QED0.53
SAscore4.76
Similarity0.57
CC(Cn1ccnn1)([C@@H](N/C=C/C=O)C(=O)O)[SH]1(=O)C=CC=CC1
C15H20N4O4S
MolWeight352.12
TPSA114.18
logP-0.8
QED0.34
SAscore5.29
Similarity0.57
CC(/C=C/c1ccsc1)(Cn1ccnn1)[C@@H](N/C=C/C=O)C(=O)O
C16H18N4O3S
MolWeight346.11
TPSA97.11
logP0.92
QED0.53
SAscore4.43
Similarity0.54
CC(Cn1ccnn1)(Sc1ccccc1)[C@@H](N/C=C/C=O)C(=O)O
C16H18N4O3S
MolWeight346.11
TPSA97.11
logP0.92
QED0.4
SAscore4.05
Similarity0.54
CC(Cn1ccnn1)([C@@H](N/C=C/Cl)C(NC1=C(C(=O)O)C1)C(=O)O)[SH](=O)=O
C14H18ClN5O6S
MolWeight419.07
TPSA163.51
logP-0.5
QED0.28
SAscore5.25
Similarity0.49
CC(Cn1ccnn1)([C@@H](Nc1ccc(C=O)cc1)C(=O)OCC=O)[SH](=O)=O
C16H18N4O6S
MolWeight394.09
TPSA137.32
logP-0.55
QED0.32
SAscore4.28
Similarity0.45
C=C[C@@H](N[C@@H](c1ccccc1)C(C)(Cn1ccnn1)[SH](=O)=O)C(=O)O
C16H20N4O4S
MolWeight364.12
TPSA114.18
logP0.31
QED0.44
SAscore4.49
Similarity0.45
CC(Cn1ccnn1)([C@@H](NCCC=O)C(=O)O)S(=O)(=O)c1cccs1
C14H18N4O5S2
MolWeight386.07
TPSA131.25
logP-0.93
QED0.44
SAscore4.13
Similarity0.4
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)302.31
???
Molecular Refractivity (MR)68.505
???
Volume248
???
Density1.219
???
pKa7.128
???
Check Acidacid
???
nHA8
???
nHD3
???
nRot8
???
nRing1
???
MaxRing5
???
nHet10
???
fChar0
???
nRig10
???
Flexibility0.8
???
Stereo Centers2
???
TPSA131.25
???
logS-1.868
???
logP-1.596
???
Medicinal Chemistry
QED0.297
???
SAscore4.815
???
SCscore3.3
???
Fsp30.4
???
NPscore-0.502
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule5 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.008
???
MDCK Permeability-3.7e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB39.024%
???
VD0.268
???
BBB Penetration---
???
Fu88.543%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.337
???
T1/20.493
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.165
???
IGC502.262
???
LC50FM4.817
???
LC50DM7.762
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???