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CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
Optimized 10
CC(C(O)c1ccc(O)cc1)N1CCC(C(=O)Cc2ccccc2)CC1
C22H27NO3
MolWeight353.2
TPSA60.77
logP3.4
QED0.84
SAscore2.88
Similarity0.77
CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccc(CO)cc2)CC1
C22H29NO3
MolWeight355.21
TPSA63.93
logP3.36
QED0.74
SAscore2.93
Similarity0.72
CC(C(O)c1ccc(O)cc1)N1CCC(C(=O)c2ccccc2)CC1
C21H25NO3
MolWeight339.18
TPSA60.77
logP3.34
QED0.82
SAscore2.8
Similarity0.71
CC([C@H](O)c1ccc(O)cc1)N1CCC(COc2ccccc2F)CC1
C21H26FNO3
MolWeight359.19
TPSA52.93
logP3.55
QED0.82
SAscore2.93
Similarity0.7
CC(C(O)c1ccc(O)cc1)N1CCC(C2CCCN2Cc2ccccc2)CC1
C25H34N2O2
MolWeight394.26
TPSA46.94
logP4.38
QED0.77
SAscore3.2
Similarity0.68
CC(C(O)c1ccc(O)cc1)N1CCC(S(=O)(=O)Nc2ccccc2)CC1
C20H26N2O4S
MolWeight390.16
TPSA89.87
logP2.65
QED0.71
SAscore3.05
Similarity0.67
CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1S(=O)(=O)C1CC1
C24H31NO4S
MolWeight429.2
TPSA77.84
logP4.15
QED0.7
SAscore3.82
Similarity0.66
CC(C(O)c1ccc(O)cc1)N1CCN(C(=O)Cc2ccccc2)CC1
C21H26N2O3
MolWeight354.19
TPSA64.01
logP2.13
QED0.86
SAscore2.78
Similarity0.66
CC(C(O)c1ccco1)N1CCC(Cc2ccccc2)CC1
C19H25NO2
MolWeight299.19
TPSA36.61
logP3.39
QED0.92
SAscore2.96
Similarity0.66
CC1CCN(C(C)C(O)c2ccc(O)cc2)CC1
C15H23NO2
MolWeight249.17
TPSA43.7
logP2.42
QED0.86
SAscore2.85
Similarity0.59
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)325.45
???
Molecular Refractivity (MR)96.972
???
Volume320
???
Density1.017
???
pKa6.805
???
Check Acidbase
???
nHA3
???
nHD2
???
nRot5
???
nRing3
???
MaxRing6
???
nHet3
???
fChar0
???
nRig18
???
Flexibility0.278
???
Stereo Centers2
???
TPSA43.7
???
logS-3.91
???
logP3.769
???
Medicinal Chemistry
QED0.879
???
SAscore2.782
???
SCscore3.734
???
Fsp30.429
???
NPscore0.057
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.413
???
MDCK Permeability9.7e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB81.026%
???
VD4.7
???
BBB Penetration+++
???
Fu28.665%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+
???
Excretion
CL1.37
???
T1/20.56
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.273
???
IGC501.74
???
LC50FM5.186
???
LC50DM8.766
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???