BackBack |Pangu Molecule Optimizer
CCCCCCC(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2C[C@H](C(N)=O)NC(=O)[C@@H]2CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCCC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
CCCCCCC(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2C[C@H](C(N)=O)NC(=O)[C@@H]2CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCCC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
Optimized 10
CCCCC(=O)N[C@@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)C1Cc1ccccc1
C22H32N4O4S2
MolWeight480.19
TPSA130.39
logP2.43
QED0.44
SAscore4.42
Similarity0.21
CCCCCC[C@@H]1C(=O)NC[C@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H]1Cc1ccc(O)cc1
C23H34N4O5
MolWeight446.25
TPSA150.62
logP1.56
QED0.37
SAscore4.39
Similarity0.2
CCCCCC[C@@H]1NC(=O)CN(Cc2ccccc2)C(=O)N[C@H](C(N)=O)C(=O)N[C@H]1c1cccs1
C25H33N5O4S
MolWeight499.23
TPSA133.63
logP3.56
QED0.31
SAscore4.36
Similarity0.17
CCCCC(=O)N[C@@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)c2cc[nH]c21
C18H27N5O4S2
MolWeight441.15
TPSA146.18
logP1.49
QED0.43
SAscore4.58
Similarity0.17
CCCC[C@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](C(C)C)CNC(=O)[C@@H]1CC
C21H40N6O3
MolWeight424.32
TPSA149.2
logP0.97
QED0.18
SAscore4.7
Similarity0.17
CCCCCC[C@@H]1NC(=O)CNC(=O)[C@H](C(N)=O)N[C@H]1Cc1ccccc1
C20H30N4O3
MolWeight374.23
TPSA113.32
logP0.93
QED0.39
SAscore4.18
Similarity0.17
CCCCCC[C@H]1SC(C)=CC(C(N)=O)=CNC(=O)[C@@H](Cc2ccccc2)NC1=O
C23H31N3O3S
MolWeight429.21
TPSA101.29
logP3.54
QED0.55
SAscore4.2
Similarity0.16
CCCCCC[C@@H]1NC(=O)CN(Cc2ccccc2)C(=O)[C@@H]1NC(=O)c1cccc(C(N)=O)c1
C26H32N4O4
MolWeight464.24
TPSA121.6
logP3.3
QED0.47
SAscore3.25
Similarity0.16
CCCCCC[C@@H]1C(=O)NC[C@H](C(N)=O)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC1(C)C
C23H35ClN4O3
MolWeight450.24
TPSA113.32
logP3.19
QED0.45
SAscore4.3
Similarity0.16
CCCCCC[C@@H]1NC(=O)CN(C(C)=O)C(=O)N[C@H](Cc2ccccc2)C[C@H]1C(=N)N
C23H35N5O3
MolWeight429.27
TPSA128.38
logP2.69
QED0.29
SAscore4.33
Similarity0.16
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)1875.22
???
Molecular Refractivity (MR)482.173
???
Volume1709
???
Density1.097
???
pKa8.141
???
Check Acidacid
???
nHA25
???
nHD28
???
nRot36
???
nRing5
???
MaxRing38
???
nHet49
???
fChar0
???
nRig81
???
Flexibility0.444
???
Stereo Centers15
???
TPSA762.94
???
logS-2.123
???
logP-5.864
???
Medicinal Chemistry
QED0.011
???
SAscore7.79
???
SCscore5.0
???
Fsp30.573
???
NPscore0.615
???
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 Permeability-0.399
???
MDCK Permeability-1.5e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB58.172%
???
VD1.055
???
BBB Penetration---
???
Fu4.389%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+
???
Excretion
CL4.339
???
T1/20.0
???
Toxicity
hERG Blockers+++
???
H-HT+++
???
DILI---
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization---
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.489
???
IGC502.093
???
LC50FM4.672
???
LC50DM1.727
???
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 Rule3 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor-
???