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CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
Optimized 10
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H](C(=O)N[C@H](C#N)C[C@H]2CCNC2(C)C)CC1=O
C22H32F3N5O4
MolWeight487.24
TPSA131.4
logP2.13
QED0.52
SAscore4.6
Similarity0.6
C[C@@H]1C[C@H](C(=O)N[C@H](C#N)C[C@@H]2CCCC2=O)CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C
C22H31F3N4O4
MolWeight472.23
TPSA119.37
logP2.42
QED0.61
SAscore4.37
Similarity0.6
CC(C)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C
C17H28F3N3O3
MolWeight379.21
TPSA87.3
logP1.58
QED0.66
SAscore3.84
Similarity0.53
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC[C@H](C(=O)N[C@H](C#N)CC2CC2)C1
C19H27F3N4O3
MolWeight416.2
TPSA102.3
logP1.88
QED0.69
SAscore3.75
Similarity0.53
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC(C(=O)N[C@H]2CCNC2=O)C1
C16H23F3N4O4
MolWeight392.17
TPSA107.61
logP-0.12
QED0.6
SAscore3.53
Similarity0.51
C[C@@H]1C[C@H](C(=O)N[C@H](C#N)C2CC2)CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C
C19H27F3N4O3
MolWeight416.2
TPSA102.3
logP2.18
QED0.71
SAscore4.08
Similarity0.5
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C=C(C[C@@H]2CCNC2=O)C1
C16H22F3N3O3
MolWeight361.16
TPSA78.51
logP1.31
QED0.79
SAscore4.02
Similarity0.5
CC(C)(C)[C@@H](NC(=O)C(F)(F)F)C(=O)N1CC(C(=O)N[C@H](C#N)C2CC2)C1
C17H23F3N4O3
MolWeight388.17
TPSA102.3
logP1.5
QED0.73
SAscore3.61
Similarity0.48
C[C@@H]1C[C@H](C(=O)NCCC#N)CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C
C17H25F3N4O3
MolWeight390.19
TPSA102.3
logP1.0
QED0.69
SAscore3.74
Similarity0.46
CNC(=O)[C@@H](C#N)C1CN(C(=O)[C@H](NC(=O)C(F)(F)F)C(C)(C)C)C1
C15H21F3N4O3
MolWeight362.16
TPSA102.3
logP1.03
QED0.76
SAscore3.8
Similarity0.45
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)499.53
???
Molecular Refractivity (MR)116.98
???
Volume443
???
Density1.128
???
pKa6.262
???
Check Acidbase
???
nHA5
???
nHD3
???
nRot6
???
nRing3
???
MaxRing6
???
nHet12
???
fChar0
???
nRig17
???
Flexibility0.353
???
Stereo Centers6
???
TPSA131.4
???
logS-4.306
???
logP1.097
???
Medicinal Chemistry
QED0.504
???
SAscore4.576
???
SCscore4.617
???
Fsp30.783
???
NPscore0.325
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.686
???
MDCK Permeability-4.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%---
???
Distribution
PPB63.224%
???
VD0.69
???
BBB Penetration---
???
Fu35.567%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+
???
Excretion
CL1.51
???
T1/20.125
???
Toxicity
hERG Blockers--
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.641
???
IGC501.301
???
LC50FM5.975
???
LC50DM6.737
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule4 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???