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CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)C(C)=O)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O
CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)C(C)=O)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O
Optimized 10
CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)C(C)(C)C)[C@@H](C)OC(=O)Cc2ccc(OC)cc21
C30H47N3O6
MolWeight545.35
TPSA114.04
logP4.21
QED0.48
SAscore4.77
Similarity0.33
CC[C@H](C)[C@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]1NC(=O)[C@H](C)Cc1ccc(C(C)=O)cc1
C26H39N3O4
MolWeight457.29
TPSA95.58
logP3.44
QED0.56
SAscore3.99
Similarity0.31
CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)C(C)(C)C)[C@H](C)CCCN1C(C)=O
C26H48N4O4
MolWeight480.37
TPSA98.82
logP3.72
QED0.58
SAscore4.82
Similarity0.29
CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CCCN(C)C)[C@H](C)C(=O)N(C)C1=O
C25H45N5O5
MolWeight495.34
TPSA119.13
logP2.13
QED0.41
SAscore4.24
Similarity0.27
CC[C@H](C)[C@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]1N(C)C(=O)[C@@H]1CCC(=O)C(C)C1=O
C23H37N3O5
MolWeight435.27
TPSA103.86
logP2.24
QED0.64
SAscore4.69
Similarity0.27
CC[C@H](C)[C@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]1NC(=O)c1ccc(C(C)=O)c2c1CCC2=O
C26H35N3O5
MolWeight469.26
TPSA112.65
logP2.91
QED0.6
SAscore4.2
Similarity0.27
CC[C@H](C)[C@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)N1C(=O)Cc1ccc(OC)cc1
C22H33N3O4
MolWeight403.25
TPSA78.95
logP3.56
QED0.76
SAscore3.69
Similarity0.27
CC[C@H](C)[C@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1NC(=O)[C@@H](C)C(=O)C1CCOCC1
C23H39N3O5
MolWeight437.29
TPSA104.81
logP2.55
QED0.56
SAscore4.35
Similarity0.27
CC[C@H](C)[C@H]1NC(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)Cc2cccs2)[C@@H](C)C(=O)C1=O
C24H35N3O5S
MolWeight477.23
TPSA112.65
logP2.21
QED0.53
SAscore4.27
Similarity0.26
CC[C@H](C)[C@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1Cc1ccc(C)cc1
C22H34N2O2
MolWeight358.26
TPSA49.41
logP3.72
QED0.85
SAscore3.72
Similarity0.25
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)1109.63
???
Molecular Refractivity (MR)289.19
???
Volume1132.12
???
Density0.98
???
Check Acidbase
???
nHA15
???
nHD4
???
nRot18
???
nRing4
???
MaxRing26
???
nHet22
???
fChar0
???
nRig49
???
Flexibility0.37
???
Stereo Centers12
???
TPSA284.74
???
logS-3.752
???
logP2.473
???
Medicinal Chemistry
QED0.11
???
SAscore6.6
???
SCscore4.982
???
Fsp30.7
???
NPscore0.87
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.148
???
MDCK Permeability-0.0
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%+++
???
F30%---
???
Distribution
PPB87.829%
???
VD0.594
???
BBB Penetration---
???
Fu3.346%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+++
???
Excretion
CL5.571
???
T1/20.003
???
Toxicity
hERG Blockers+++
???
H-HT+++
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD---
???
Skin Sensitization---
???
Carcinogencity+++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.05
???
IGC503.168
???
LC50FM4.983
???
LC50DM6.012
???
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 Rule2 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule5 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor---
???