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CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O
CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O
Optimized 10
CC1(C)S[C@@H]2[C@@H](NC(=O)Cc3ccc(O)cc3)C(=O)N2C1C(=O)O
C16H18N2O5S
MolWeight350.4
TPSA106.94
logP0.57
QED0.69
SAscore3.34
Similarity0.73
CC1(C)SC2C(C(=O)NCc3ccccc3)C(=O)N2C1C(=O)O
C16H18N2O4S
MolWeight334.4
TPSA86.71
logP1.07
QED0.64
SAscore3.37
Similarity0.7
CC1(C)CC[C@@H]2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O
C18H22N2O4
MolWeight330.38
TPSA86.71
logP1.2
QED0.81
SAscore3.45
Similarity0.7
CN1C[C@@H]2[C@@H](C1)C(C)(C)SC1[C@H](NC(=O)Cc3ccccc3)C(=O)N12
C19H25N3O2S
MolWeight359.5
TPSA52.65
logP1.34
QED0.83
SAscore3.81
Similarity0.64
CN1N(C(=O)O)C(=O)C(NC(=O)Cc2ccccc2)SC1(C)C
C15H19N3O4S
MolWeight337.4
TPSA89.95
logP1.51
QED0.87
SAscore3.43
Similarity0.58
CC1(C)SC2C(N=C(O)Cc3ccccc3)C(=O)N2C1C(=O)OCO
C17H20N2O5S
MolWeight364.42
TPSA99.43
logP1.11
QED0.27
SAscore3.99
Similarity0.57
CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C12COC2
C17H20N2O3S
MolWeight332.43
TPSA58.64
logP1.18
QED0.84
SAscore4.04
Similarity0.57
CC1(C)SC2C(NC(=O)CC(F)(F)F)C(=O)N2C1C(=O)O
C11H13F3N2O4S
MolWeight326.3
TPSA86.71
logP0.57
QED0.74
SAscore3.68
Similarity0.56
C[C@H](O)C1S[C@@H]2[C@H](NC(=O)CCc3ccccc3)C(=O)N2C1C(=O)O
C17H20N2O5S
MolWeight364.42
TPSA106.94
logP0.22
QED0.62
SAscore3.91
Similarity0.53
CC(C)(C(=O)OCF)N1C(=O)C(NC(=O)Cc2ccccc2)C1(C)C
C18H23FN2O4
MolWeight350.39
TPSA75.71
logP1.58
QED0.62
SAscore3.42
Similarity0.48
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)334.4
???
Molecular Refractivity (MR)85.805
???
Volume291
???
Density1.149
???
pKa7.1
???
Check Acidacid
???
nHA4
???
nHD2
???
nRot4
???
nRing3
???
MaxRing7
???
nHet7
???
fChar0
???
nRig17
???
Flexibility0.235
???
Stereo Centers3
???
TPSA86.71
???
logS-1.229
???
logP0.861
???
Medicinal Chemistry
QED0.798
???
SAscore3.2
???
SCscore2.899
???
Fsp30.438
???
NPscore0.341
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.819
???
MDCK Permeability1.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA-
???
F20%+++
???
F30%+++
???
Distribution
PPB63.996%
???
VD0.247
???
BBB Penetration---
???
Fu40.517%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL0.546
???
T1/20.917
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI---
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors0.221
???
IGC50-0.11
???
LC50FM3.738
???
LC50DM8.369
???
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 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???