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CCC(=O)N(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1
CCC(=O)N(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1
Optimized 10
CCN(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1
C21H27FN2
MolWeight326.22
TPSA6.48
logP4.22
QED0.78
SAscore1.98
Similarity0.79
CCC(=O)N(c1ccc(F)cc1)C1CCN(C(=O)CCc2ccccc2)CC1
C23H27FN2O2
MolWeight382.21
TPSA40.62
logP3.8
QED0.75
SAscore2.11
Similarity0.78
CCC(=O)N(c1ccc(F)cc1)C1CCCN(CCCNCCc2ccccc2)CC1
C26H36FN3O
MolWeight425.28
TPSA35.58
logP4.26
QED0.56
SAscore2.66
Similarity0.76
CCC(=O)N(c1ccc(F)cc1)C1CCN(CCc2ccccc2)C(=O)C1
C22H25FN2O2
MolWeight368.19
TPSA40.62
logP3.65
QED0.78
SAscore2.7
Similarity0.75
CCC(=O)N(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CCN(C2COC(=O)C2)CC1
C28H36FN3O3
MolWeight481.27
TPSA53.09
logP4.31
QED0.56
SAscore3.71
Similarity0.73
CCC(=O)N(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC12CCC2
C25H31FN2O
MolWeight394.24
TPSA23.55
logP4.95
QED0.68
SAscore3.43
Similarity0.72
CCC(=O)N(c1ccc(F)cc1)C1CCN(CCc2ccccc2)C1=O
C21H23FN2O2
MolWeight354.17
TPSA40.62
logP3.47
QED0.8
SAscore2.72
Similarity0.69
CCC(=O)N(c1ccc(F)cc1)C1CCN(CCCc2ccco2)CC1
C21H27FN2O2
MolWeight358.21
TPSA36.69
logP3.91
QED0.74
SAscore2.32
Similarity0.69
CCC(=O)N(c1ccc(F)cc1)C1CCN(CCc2ccccc2)N=N1
C20H23FN4O
MolWeight354.19
TPSA48.27
logP3.84
QED0.78
SAscore3.31
Similarity0.69
CCC(=O)N(c1ccc(F)cc1)C1CCN(S(=O)(=O)CCCNCCc2ccccc2)CC1
C25H34FN3O3S
MolWeight475.23
TPSA69.72
logP3.28
QED0.5
SAscore2.44
Similarity0.67
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)354.47
???
Molecular Refractivity (MR)103.785
???
Volume342
???
Density1.036
???
pKa4.709
???
Check Acidbase
???
nHA2
???
nHD0
???
nRot6
???
nRing3
???
MaxRing6
???
nHet4
???
fChar0
???
nRig19
???
Flexibility0.316
???
Stereo Centers0
???
TPSA23.55
???
logS-3.821
???
logP4.276
???
Medicinal Chemistry
QED0.773
???
SAscore2.048
???
SCscore3.743
???
Fsp30.409
???
NPscore-1.537
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.229
???
MDCK Permeability8.4e-06
???
Pgp-inhibitor+++
???
Pgp-substrate--
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB83.305%
???
VD3.909
???
BBB Penetration+++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate-
???
CYP3A4 inhibitor--
???
CYP3A4 substrate--
???
Excretion
CL0.886
???
T1/20.405
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors2.124
???
IGC501.964
???
LC50FM5.447
???
LC50DM7.875
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???