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CS(=O)(=O)c1ccc([C@H]2NOC([C@@H](CC3CC3)[C@H](N)C(=O)N3CC[C@H](F)C3)N2)c(F)c1
CS(=O)(=O)c1ccc([C@H]2NOC([C@@H](CC3CC3)[C@H](N)C(=O)N3CC[C@H](F)C3)N2)c(F)c1
Optimized 10
CS(=O)(=O)c1ccc(C2NOC([C@@H](CC3CC3)[C@H](N)C(=O)N3CC[C@H](F)C3)N2)c(F)c1
C20H28F2N4O4S
MolWeight458.18
TPSA113.76
logP1.62
QED0.56
SAscore4.72
Similarity1.0
CS(=O)(=O)c1ccc([C@H]2NOC([C@@H](CC3CC3)[C@H](N)C(=O)NC3CC3)N2)c(F)c1
C19H27FN4O4S
MolWeight426.17
TPSA122.55
logP1.15
QED0.48
SAscore4.45
Similarity0.73
CS(=O)(=O)c1ccc([C@H]2NOC([C@@H](CC3CC3)C(=O)N3CC[C@@H]3F)N2)c(F)c1
C18H23F2N3O4S
MolWeight415.14
TPSA87.74
logP1.68
QED0.69
SAscore4.68
Similarity0.69
CS(=O)(=O)c1ccc([C@H]2NOC([C@@H](CC3CC3)C(=O)N3CC[C@H](F)C(=O)C3)N2)c(F)c1
C20H25F2N3O5S
MolWeight457.15
TPSA104.81
logP1.53
QED0.66
SAscore4.63
Similarity0.68
CCNC(=O)[C@@H](N)[C@H](CC1CC1)C1N[C@@H](c2ccc(S(C)(=O)=O)cc2F)NO1
C18H27FN4O4S
MolWeight414.17
TPSA122.55
logP0.67
QED0.49
SAscore4.46
Similarity0.68
CS(=O)(=O)c1ccc([C@H]2NOC([C@H](N)C(=O)NC3CC3)N2)c(F)c1
C14H19FN4O4S
MolWeight358.11
TPSA122.55
logP-0.63
QED0.55
SAscore4.17
Similarity0.56
CS(=O)(=O)c1ccc([C@@H]2CC([C@@H](CC3CC3)[C@H](N)C(=O)NCF)ON2)c(F)c1
C18H25F2N3O4S
MolWeight417.15
TPSA110.52
logP1.69
QED0.55
SAscore4.58
Similarity0.53
CS(=O)(=O)c1ccc([C@@H]2N=C([C@@H](CC3CC3)[C@H](N)C(=O)N3CCC(F)(F)CC3)ON2)c(F)c1
C21H27F3N4O4S
MolWeight488.17
TPSA114.09
logP2.63
QED0.61
SAscore4.39
Similarity0.51
CS(=O)(=O)c1ccc([C@H]2NOC([C@H](N)CCC3(F)CC3)N2)c(F)c1
C15H21F2N3O3S
MolWeight361.13
TPSA93.45
logP0.77
QED0.71
SAscore4.64
Similarity0.5
CS(=O)(=O)c1ccc(C2N=C([C@@H](CC3CC3)C(=O)N3CCCC3)ON2)c(F)c1
C19H24FN3O4S
MolWeight409.15
TPSA88.07
logP1.96
QED0.78
SAscore3.83
Similarity0.48
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)458.53
???
Molecular Refractivity (MR)108.295
???
Volume393
???
Density1.167
???
pKa6.916
???
Check Acidbase
???
nHA7
???
nHD3
???
nRot7
???
nRing4
???
MaxRing6
???
nHet11
???
fChar0
???
nRig22
???
Flexibility0.318
???
Stereo Centers5
???
TPSA113.76
???
logS-4.557
???
logP0.992
???
Medicinal Chemistry
QED0.558
???
SAscore4.716
???
SCscore4.638
???
Fsp30.65
???
NPscore-0.768
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.677
???
MDCK Permeability-3.7e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB39.158%
???
VD1.438
???
BBB Penetration-
???
Fu23.764%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate--
???
Excretion
CL1.315
???
T1/20.062
???
Toxicity
hERG Blockers--
???
H-HT-
???
DILI+++
???
AMES Toxicity+
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.842
???
IGC501.427
???
LC50FM5.719
???
LC50DM6.821
???
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 Rule1 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule3 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+
???
HIV inhibitor---
???