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Cc1cc(CC(NC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc2cn[nH]c12
Cc1cc(CC(NC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc2cn[nH]c12
Optimized 10
Cc1cc(NC(=O)N2CCCC2(F)F)ccc1CC(C(=O)N1CCC(c2cc(C)c3[nH]ncc3c2)CC1)n1cnc(N)c1
C31H36F2N8O2
MolWeight590.68
TPSA125.17
logP5.37
QED0.26
SAscore4.01
Similarity0.39
CCC1(C(NC(=O)N(C)Cc2cc3ccccc3[nH]c2=O)C(=O)N2CCC(c3ccc(C)cc3)CC2)COC(=O)N1
C31H37N5O5
MolWeight559.67
TPSA123.84
logP3.64
QED0.41
SAscore3.87
Similarity0.36
CC1CCN(C(=O)C(C)NC(CN2CCN(c3ccc(F)cc3)CC2)C(=O)N2CCc3ccccc3C2)CC1
C31H42FN5O2
MolWeight535.71
TPSA59.13
logP3.14
QED0.59
SAscore3.29
Similarity0.33
Cc1cc(C2=CC=C(C(NC(=O)N3CCC(C4CC5CCN(CC5)C4)CC3)C(=O)Nc3ccc4c(c3)C(=O)N4)C2)[nH]n1
C32H39N7O3
MolWeight569.71
TPSA122.46
logP4.16
QED0.42
SAscore4.92
Similarity0.33
Cc1cc[nH]c1CC1CC(CO)CN1C(=O)C(C)NC(=O)N1CCC(c2cnc3c(c2)N(C)C(=O)NCCC3)CC1
C30H43N7O4
MolWeight565.72
TPSA133.9
logP2.54
QED0.43
SAscore4.42
Similarity0.32
CC1=C(CCNCCC(c2ccc(-c3ccccc3C)cc2)C2CCN(C3CCN(C)CC3)CC2)C=CCC1
C36H51N3
MolWeight525.83
TPSA18.51
logP7.59
QED0.32
SAscore3.5
Similarity0.32
CCc1cc(CC(CNC(=O)N2CCC(c3n[nH]c(=O)[nH]3)CC2)Nc2ccc(N3CCNC3=O)cc2)ccc1C
C29H38N8O3
MolWeight546.68
TPSA138.25
logP3.11
QED0.28
SAscore3.55
Similarity0.31
Cc1cccc2c(CC(CN3CCc4cccnc43)NC(=O)C3CC3C(=O)N3CCN4CCN(C)CC43)c[nH]c12
C31H39N7O2
MolWeight541.7
TPSA87.81
logP2.01
QED0.48
SAscore4.36
Similarity0.31
Cc1ccc(C2(C(=O)NC3C(C)N(C4CC4)CCN3C(=O)N3CCc4ccccc4C3)CCN(C)CC2)cc1
C32H43N5O2
MolWeight529.73
TPSA59.13
logP3.75
QED0.66
SAscore3.8
Similarity0.3
CC(C)c1ccc2ncnn2c1C(=O)N1CCCC1CNC(O)=NCc1ccc2c(c1)CN(C1CCN(C)CC1)C2
C31H42N8O2
MolWeight558.73
TPSA101.6
logP3.57
QED0.34
SAscore3.85
Similarity0.29
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)638.82
???
Molecular Refractivity (MR)183.643
???
Volume589
???
Density1.085
???
pKa5.941
???
Check Acidbase
???
nHA6
???
nHD3
???
nRot6
???
nRing7
???
MaxRing10
???
nHet11
???
fChar0
???
nRig42
???
Flexibility0.143
???
Stereo Centers1
???
TPSA120.67
???
logS-2.576
???
logP3.452
???
Medicinal Chemistry
QED0.298
???
SAscore3.538
???
SCscore5.0
???
Fsp30.5
???
NPscore-1.113
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.203
???
MDCK Permeability-2.9e-05
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB93.855%
???
VD0.765
???
BBB Penetration--
???
Fu34.497%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor++
???
CYP2C9 substrate-
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+
???
Excretion
CL2.191
???
T1/20.779
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.261
???
IGC501.771
???
LC50FM5.777
???
LC50DM5.223
???
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 Rule3 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???