BackBack |Pangu Molecule Optimizer
CC[C@H](C)C(NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O)C(C)C
CC[C@H](C)C(NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O)C(C)C
Optimized 10
CC[C@H](C)C(NC(=O)[C@@H](N)CCCNC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1(C(C)C)CC1)C(C)C
C28H50N6O6
MolWeight566.38
TPSA182.96
logP1.1
QED0.16
SAscore4.15
Similarity0.7
CC[C@H](C)C(NC(=O)[C@@H](N)CCCNC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1ccc(C)s1)C(C)C
C26H44N6O4S
MolWeight536.31
TPSA159.65
logP1.51
QED0.24
SAscore3.91
Similarity0.61
CC[C@H](C)C(NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@H](C(=O)N(C)C)C(C)C
C19H39N7O3
MolWeight413.31
TPSA166.43
logP-1.03
QED0.14
SAscore3.6
Similarity0.59
CC[C@H](C)C(NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N1C[C@H]1C(=O)N1CCC[C@H]1C=C(C)C
C23H41N7O3
MolWeight463.33
TPSA157.41
logP0.08
QED0.1
SAscore4.31
Similarity0.54
CC[C@H](C)C(NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N1CCC[C@H]1C1(C)CC1
C20H38N6O2
MolWeight394.31
TPSA137.33
logP0.4
QED0.21
SAscore3.9
Similarity0.52
CC[C@H](C)C(NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N1CCC[C@H]1C1=CC=C(C(C)C)C1
C24H42N6O2
MolWeight446.34
TPSA137.33
logP1.44
QED0.19
SAscore4.17
Similarity0.52
CC[C@H](C)C(NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](C)c1ccc(C(C)C)cc1
C23H40N6O2
MolWeight432.32
TPSA146.12
logP1.54
QED0.17
SAscore3.44
Similarity0.48
CC[C@H](C)C(NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)NC1(C)CC1
C16H32N6O2
MolWeight340.26
TPSA146.12
logP-0.19
QED0.18
SAscore3.55
Similarity0.47
CC[C@H](C)C(NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N1C2CC[C@H]1[C@@H](C)C2
C19H36N6O2
MolWeight380.29
TPSA137.33
logP0.45
QED0.23
SAscore4.77
Similarity0.45
CC[C@H](C)C(NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N1CCC1c1ccc(F)cc1
C21H33FN6O2
MolWeight420.26
TPSA137.33
logP0.75
QED0.22
SAscore3.54
Similarity0.43
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)553.71
???
Molecular Refractivity (MR)146.815
???
Volume538
???
Density1.029
???
pKa6.162
???
Check Acidbase
???
nHA7
???
nHD8
???
nRot15
???
nRing1
???
MaxRing5
???
nHet14
???
fChar0
???
nRig11
???
Flexibility1.364
???
Stereo Centers6
???
TPSA238.62
???
logS-1.451
???
logP-1.77
???
Medicinal Chemistry
QED0.065
???
SAscore4.025
???
SCscore4.224
???
Fsp30.76
???
NPscore-0.108
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.8
???
MDCK Permeability-5.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB25.687%
???
VD0.586
???
BBB Penetration---
???
Fu29.993%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor++
???
CYP3A4 substrate--
???
Excretion
CL1.136
???
T1/20.017
???
Toxicity
hERG Blockers++
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.411
???
IGC501.789
???
LC50FM4.947
???
LC50DM5.094
???
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 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???