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CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)[C@H](CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O
CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)[C@H](CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O
Optimized 10
CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@H](C)OC(=O)[C@H](Cc2ccc(N(C)C)cc2)CCC1=O
C27H34N4O6
MolWeight510.25
TPSA137.93
logP1.95
QED0.5
SAscore4.43
Similarity0.44
CC[C@H]1NC(=O)[C@H](NC(=O)c2ncccc2O)[C@H](C)OC(=O)[C@@H]1Cc1ccc(N(C)C)cc1
C24H30N4O5
MolWeight454.22
TPSA120.86
logP1.61
QED0.57
SAscore3.91
Similarity0.39
CC[C@H]1NC(=O)[C@H](NC(=O)c2ncccc2O)[C@H](C)OC(=O)C[C@H]1Cc1ccc(N(C)C)cc1
C25H32N4O5
MolWeight468.24
TPSA120.86
logP2.11
QED0.55
SAscore4.4
Similarity0.38
CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@H](C)OC(=O)[C@@H]2CC(=O)N2CCC1=O
C20H24N4O7
MolWeight432.16
TPSA155.0
logP-0.27
QED0.42
SAscore4.49
Similarity0.34
CC[C@H]1NC(=O)[C@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)c2ccc(CN3CCCC3)cc21
C25H30N4O5
MolWeight466.22
TPSA120.86
logP2.62
QED0.58
SAscore4.11
Similarity0.33
CC[C@H]1NC(=O)[C@H](NC(=O)c2ncccc2O)[C@H](C)OC(=O)C1Cc1ccc(Cl)cc1
C22H24ClN3O5
MolWeight445.14
TPSA117.62
logP2.23
QED0.61
SAscore3.82
Similarity0.33
CC[C@H]1NC(=O)[C@H](NC(=O)c2ncccc2O)[C@H](C)OC(=O)C[C@@H]1Cc1ccc(O)cc1
C23H27N3O6
MolWeight441.19
TPSA137.85
logP1.66
QED0.52
SAscore4.37
Similarity0.32
CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@H](C)Cc2ccc(-c3ccccc3)cc21
C26H27N3O3
MolWeight429.21
TPSA91.32
logP3.45
QED0.58
SAscore3.53
Similarity0.32
CC[C@H]1NC(=O)[C@H](NC(=O)c2ncccc2O)[C@H](C)C(=O)C[C@@H]1c1ccccc1
C22H25N3O4
MolWeight395.18
TPSA108.39
logP1.61
QED0.74
SAscore3.85
Similarity0.32
CC[C@H]1NC(=O)[C@H](NC(=O)c2ncccc2O)C(=O)N(C)c2ccc(-c3ccccc3)cc21
C25H24N4O4
MolWeight444.18
TPSA111.63
logP3.25
QED0.54
SAscore3.41
Similarity0.31
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)1022.24
???
Molecular Refractivity (MR)272.048
???
Volume925
???
Density1.105
???
pKa7.851
???
Check Acidbase
???
nHA14
???
nHD4
???
nRot10
???
nRing9
???
MaxRing26
???
nHet20
???
fChar0
???
nRig63
???
Flexibility0.159
???
Stereo Centers9
???
TPSA231.2
???
logS-3.219
???
logP2.324
???
Medicinal Chemistry
QED0.214
???
SAscore6.886
???
SCscore4.93
???
Fsp30.528
???
NPscore0.428
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule5 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.07
???
MDCK Permeability-1.5e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA--
???
F20%+++
???
F30%+++
???
Distribution
PPB76.194%
???
VD0.612
???
BBB Penetration---
???
Fu4.035%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+
???
Excretion
CL3.141
???
T1/20.004
???
Toxicity
hERG Blockers++
???
H-HT+++
???
DILI++
???
AMES Toxicity+++
???
FDAMDD--
???
Skin Sensitization---
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.154
???
IGC501.779
???
LC50FM5.416
???
LC50DM2.683
???
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 Rule0 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule3 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor--
???