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CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
Optimized 10
CC(=O)Nc1ccc(C[C@@H](CO)NC(=O)[C@@H](Cc2ccccc2)NCCCC(C)C)cc1
C26H37N3O3
MolWeight439.28
TPSA90.46
logP3.26
QED0.36
SAscore2.9
Similarity0.25
CC(=O)Nc1ccc(C[C@@H](NC(=O)[C@@H]2CCCN2)C(=O)N[C@H](CO)C(=O)NCCCC(C)C)cc1
C25H39N5O5
MolWeight489.3
TPSA148.66
logP0.78
QED0.22
SAscore3.31
Similarity0.24
CC(=O)Nc1ccc(C[C@@H](CO)NC(=O)[C@H](Cc2cccnc2)NC(=O)C2CCCC2)cc1
C25H32N4O4
MolWeight452.24
TPSA120.42
logP1.51
QED0.44
SAscore2.96
Similarity0.24
CC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](CO)C(=O)N1CCC[C@H]1CC(C)C
C22H32ClN3O4
MolWeight437.21
TPSA98.74
logP2.52
QED0.55
SAscore3.21
Similarity0.24
CC(=O)Nc1ccc(C[C@@H](NC(=O)c2ccc[nH]2)C(=O)N[C@H](CO)C(=O)NCCCC(C)(C)C)cc1
C26H37N5O5
MolWeight499.28
TPSA152.42
logP1.99
QED0.25
SAscore3.25
Similarity0.22
CC(=O)Nc1ccc(C[C@@H](CO)NC(=O)[C@@H](C)CCCc2ccc(Cl)cc2)cc1
C23H29ClN2O3
MolWeight416.19
TPSA78.43
logP3.85
QED0.55
SAscore2.81
Similarity0.21
CC(=O)Nc1ccc(C[C@@H](NC(=O)c2cccs2)C(=O)N[C@@H](CO)C(=O)N2CCCC2)cc1
C23H28N4O5S
MolWeight472.18
TPSA127.84
logP1.09
QED0.44
SAscore2.95
Similarity0.21
CC(=O)Nc1ccc(C[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)C2CCC2)cc1
C23H29N3O3
MolWeight395.22
TPSA91.32
logP1.98
QED0.61
SAscore3.07
Similarity0.21
CC(=O)Nc1ccc(C[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)N2CCC2=O)cc1
C22H26N4O4
MolWeight410.2
TPSA111.63
logP0.38
QED0.53
SAscore3.15
Similarity0.21
CC(=O)Nc1ccc(C[C@@H](CO)NC(=O)[C@H](Cc2cccnc2)N2CCCC2)cc1
C23H30N4O3
MolWeight410.23
TPSA94.56
logP0.92
QED0.59
SAscore3.04
Similarity0.21
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)1533.24
???
Molecular Refractivity (MR)415.833
???
VolumeNone
???
DensityNone
???
pKa7.115
???
Check Acidbase
???
nHA16
???
nHD14
???
nRot40
???
nRing7
???
MaxRing10
???
nHet30
???
fChar0
???
nRig53
???
Flexibility0.755
???
Stereo Centers10
???
TPSA428.65
???
logS-3.326
???
logP3.404
???
Medicinal Chemistry
QED0.025
???
SAscore6.477
???
SCscore5.0
???
Fsp30.425
???
NPscore-0.306
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.159
???
MDCK Permeability-1.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB100.000%
???
VD1.048
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate-
???
Excretion
CL3.311
???
T1/20.003
???
Toxicity
hERG Blockers+++
???
H-HT+++
???
DILI---
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization---
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.189
???
IGC502.126
???
LC50FM4.811
???
LC50DM2.126
???
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 Rule4 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule5 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule4 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor--
???