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CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)C(C)C
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)C(C)C
Optimized 10
CC(C)CCCNC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CCN)C(C)C
C22H43N5O4
MolWeight441.33
TPSA142.42
logP0.35
QED0.24
SAscore3.07
Similarity0.45
CC(C)C[C@H](NC(=O)CNC(=O)CCN)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1CCC1)C(C)C
C24H43N5O4
MolWeight465.33
TPSA133.63
logP1.25
QED0.34
SAscore3.42
Similarity0.43
CC[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CN)c1ccccc1CN)C(C)C
C28H46N6O4
MolWeight530.36
TPSA159.65
logP2.18
QED0.26
SAscore3.8
Similarity0.4
CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@H](C(=O)N1CC1)C(C)C
C19H37N5O3
MolWeight383.29
TPSA130.32
logP0.02
QED0.28
SAscore3.15
Similarity0.36
CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(C)C)NC(=O)CN)C(=O)NCc1cccs1
C24H41N5O4S
MolWeight495.29
TPSA142.42
logP1.76
QED0.25
SAscore3.44
Similarity0.35
CC(C)C[C@H](NC(=O)CN1CCCC1=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN)C(C)C
C22H39N5O4
MolWeight437.3
TPSA124.84
logP0.54
QED0.45
SAscore3.42
Similarity0.34
CC(C)C[C@H](NC(=O)CNC(=O)CCN)C(=O)N[C@@H](C(=O)c1ccccc1)C(C)C
C22H34N4O4
MolWeight418.26
TPSA130.39
logP1.12
QED0.38
SAscore2.96
Similarity0.34
CC(C)C[C@H](NC(=O)CN1CCCC1=O)C(=O)N[C@@H](C(=O)NC(=O)C1CCCC1)C(C)C
C23H38N4O5
MolWeight450.28
TPSA124.68
logP1.34
QED0.46
SAscore3.16
Similarity0.34
CC(C)C[C@H](NC(=O)CN1CCC[C@H]1C)C(=O)N[C@H](C(=O)N1CC2CC21)C(C)C
C22H38N4O3
MolWeight406.29
TPSA81.75
logP1.69
QED0.61
SAscore3.75
Similarity0.32
CC(C)C[C@H](NC(=O)CNC(=O)CCN)C(=O)N[C@H](C1CC1)C1CC1(C)C
C20H36N4O3
MolWeight380.28
TPSA113.32
logP1.35
QED0.43
SAscore3.61
Similarity0.32
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)725.85
???
Molecular Refractivity (MR)182.727
???
Volume681
???
Density1.066
???
pKa5.898
???
Check Acidacid
???
nHA10
???
nHD9
???
nRot21
???
nRing1
???
MaxRing5
???
nHet19
???
fChar0
???
nRig14
???
Flexibility1.5
???
Stereo Centers5
???
TPSA301.32
???
logS-1.881
???
logP-3.184
???
Medicinal Chemistry
QED0.057
???
SAscore4.162
???
SCscore4.448
???
Fsp30.719
???
NPscore-0.286
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.626
???
MDCK Permeability-3.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB21.453%
???
VD0.304
???
BBB Penetration---
???
Fu23.404%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor--
???
CYP3A4 substrate---
???
Excretion
CL1.745
???
T1/20.25
???
Toxicity
hERG Blockers++
???
H-HT-
???
DILI+
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.591
???
IGC501.57
???
LC50FM4.9
???
LC50DM3.798
???
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 Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor++
???
HIV inhibitor---
???