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CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@@H]1C(=O)O
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@@H]1C(=O)O
Optimized 10
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@@H]1C(=O)O
C16H19N3O4S
MolWeight349.11
TPSA112.73
logP1.21
QED0.67
SAscore3.53
Similarity0.74
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@@H]1C(=O)Nc1ccc(C(=O)O)cc1
C23H24N4O6S
MolWeight484.14
TPSA162.06
logP2.08
QED0.38
SAscore3.63
Similarity0.67
CC1(C)S[C@@H]2[C@H](NC(=O)c3ccc(C(F)F)cc3)C(=O)N2[C@@H]1C(=O)O
C16H16F2N2O4S
MolWeight370.08
TPSA86.71
logP2.18
QED0.79
SAscore3.46
Similarity0.65
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2C1=O
C15H17N3O4S
MolWeight335.09
TPSA112.73
logP0.61
QED0.53
SAscore3.77
Similarity0.65
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1c1ccco1
C19H21N3O4S
MolWeight387.13
TPSA108.8
logP2.44
QED0.69
SAscore3.87
Similarity0.65
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@@H]1c1cccs1
C19H21N3O3S2
MolWeight403.1
TPSA95.66
logP2.64
QED0.68
SAscore3.86
Similarity0.65
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@@H]1c1ccccc1
C21H23N3O3S
MolWeight397.15
TPSA95.66
logP2.71
QED0.69
SAscore3.62
Similarity0.63
CC1(C)[C@@H]2C[SH]1[C@@H]1[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N21
C16H21N3O3S
MolWeight335.13
TPSA95.66
logP0.28
QED0.47
SAscore5.53
Similarity0.6
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc([N+](=O)[O-])cc3)C(=O)N2[C@@H]1C(=O)N1CCCC1
C20H25N5O5S
MolWeight447.16
TPSA138.88
logP1.4
QED0.39
SAscore3.79
Similarity0.58
CC1(C)NC(=O)[C@@H](NC(=O)[C@H](N)c2ccc(O)cc2)S1
C13H17N3O3S
MolWeight295.1
TPSA104.45
logP0.04
QED0.65
SAscore3.75
Similarity0.55
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)365.41
???
Molecular Refractivity (MR)90.694
???
Volume309
???
Density1.183
???
pKa6.619
???
Check Acidacid
???
nHA6
???
nHD4
???
nRot4
???
nRing3
???
MaxRing7
???
nHet9
???
fChar0
???
nRig17
???
Flexibility0.235
???
Stereo Centers4
???
TPSA132.96
???
logS-1.354
???
logP0.024
???
Medicinal Chemistry
QED0.553
???
SAscore3.661
???
SCscore3.544
???
Fsp30.438
???
NPscore0.942
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule4 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.257
???
MDCK Permeability1.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA--
???
F20%+++
???
F30%+++
???
Distribution
PPB31.430%
???
VD0.292
???
BBB Penetration---
???
Fu54.549%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL0.496
???
T1/20.743
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.082
???
IGC501.397
???
LC50FM4.17
???
LC50DM7.189
???
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 Rule3 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???