BackBack |Pangu Molecule Optimizer
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1.CCO
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1.CCO
Optimized 10
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1COCCO1)S(=O)(=O)c1ccc(N)cc1
C25H35N3O7S
MolWeight521.22
TPSA140.42
logP2.46
QED0.38
SAscore3.64
Similarity0.74
CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)C(=O)Oc1ccc(N)cc1
C23H31N3O4
MolWeight413.23
TPSA104.89
logP2.75
QED0.55
SAscore3.05
Similarity0.5
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O)S(=O)(=O)c1ccco1
C19H26N2O6S
MolWeight410.15
TPSA120.08
logP2.35
QED0.55
SAscore3.26
Similarity0.5
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(N)=O)S(=O)(=O)C1COC1
C18H29N3O5S
MolWeight399.18
TPSA121.96
logP0.53
QED0.52
SAscore3.46
Similarity0.48
CC(C)CN(C[C@@H](O)c1ccc(N)cc1)S(=O)(=O)c1ccccc1
C18H24N2O3S
MolWeight348.15
TPSA83.63
logP2.59
QED0.75
SAscore2.56
Similarity0.47
CC(C)CN(C[C@@H](O)NC(=O)OCc1ccc(N)cc1)S(=O)(=O)c1ccco1
C18H25N3O6S
MolWeight411.15
TPSA135.1
logP1.18
QED0.42
SAscore3.23
Similarity0.42
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O)[C@H]1CO[C@@H](C)[C@H]1C
C21H34N2O4
MolWeight378.25
TPSA82.03
logP2.22
QED0.62
SAscore3.98
Similarity0.42
CCN(Cc1ccccc1)[C@@H](C)CNS(=O)(=O)c1ccc(N)cc1
C18H25N3O2S
MolWeight347.17
TPSA75.43
logP2.47
QED0.72
SAscore2.51
Similarity0.4
CCc1cc(N)ccc1N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)N1CCOC1=O
C25H35N3O3
MolWeight425.27
TPSA79.03
logP3.92
QED0.57
SAscore3.6
Similarity0.39
CC[C@@H]1OC[C@@H]1OC(=O)NC[C@H](O)N(Cc1ccccc1)CC(C)C
C19H30N2O4
MolWeight350.22
TPSA71.03
logP2.35
QED0.67
SAscore3.66
Similarity0.39
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)593.74
???
Molecular Refractivity (MR)154.356
???
Volume498
???
Density1.192
???
pKa5.034
???
Check Acidbase
???
nHA9
???
nHD4
???
nRot11
???
nRing4
???
MaxRing8
???
nHet12
???
fChar0
???
nRig24
???
Flexibility0.458
???
Stereo Centers5
???
TPSA160.65
???
logS-3.765
???
logP2.374
???
Medicinal Chemistry
QED0.287
???
SAscore4.07
???
SCscore4.399
???
Fsp30.552
???
NPscore0.132
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.241
???
MDCK Permeability-2.8e-05
???
Pgp-inhibitor--
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB87.613%
???
VD0.44
???
BBB Penetration---
???
Fu12.214%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor-
???
CYP2C9 substrate++
???
CYP3A4 inhibitor++
???
CYP3A4 substrate+++
???
Excretion
CL1.952
???
T1/20.291
???
Toxicity
hERG Blockers++
???
H-HT+
???
DILI+++
???
AMES Toxicity--
???
FDAMDD++
???
Skin Sensitization---
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.789
???
IGC501.683
???
LC50FM5.208
???
LC50DM5.55
???
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 Rule5 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???