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CN(C)CCc1ccccc1
CN(C)CCc1ccccc1
Optimized 10
CN(C)CCc1ccc(-c2ccccc2)cc1
C16H19N
MolWeight225.34
TPSA3.24
logP3.46
QED0.77
SAscore1.44
Similarity0.57
CN(C)c1ccccc1CCc1ccccc1
C16H19N
MolWeight225.33
TPSA3.24
logP3.54
QED0.77
SAscore1.62
Similarity0.48
CN(CCc1ccccc1)CCc1ccco1
C15H19NO
MolWeight229.32
TPSA16.38
logP3.0
QED0.76
SAscore1.89
Similarity0.47
CN(C)CCc1cc2ccccc2nc1O
C13H16N2O
MolWeight216.28
TPSA36.36
logP2.04
QED0.85
SAscore2.24
Similarity0.46
CC(NC1=CC=C(CCN(C)C)C1)c1ccccc1
C17H24N2
MolWeight256.39
TPSA15.27
logP3.5
QED0.84
SAscore3.14
Similarity0.44
CN(C)CCc1ccccc1OCC1CC1
C14H21NO
MolWeight219.33
TPSA12.47
logP2.58
QED0.73
SAscore1.87
Similarity0.43
CN(CCc1ccccc1)C1(c2ccccc2)CC1
C18H21N
MolWeight251.37
TPSA3.24
logP3.85
QED0.78
SAscore2.02
Similarity0.43
CN(C)CCc1ccccc1CCn1cccc1
C16H22N2
MolWeight242.37
TPSA8.17
logP2.83
QED0.76
SAscore2.23
Similarity0.43
CN(C)CCc1ccccc1OCCc1cc1=O
C15H19NO2
MolWeight245.32
TPSA29.54
logP1.65
QED0.74
SAscore2.07
Similarity0.42
CN(C)CCc1ccccc1CC1(O)CC(O)C1
C15H23NO2
MolWeight249.35
TPSA43.7
logP1.22
QED0.82
SAscore2.48
Similarity0.4
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)149.24
???
Molecular Refractivity (MR)48.7
???
Volume162
???
Density0.921
???
pKa7.093
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot3
???
nRing1
???
MaxRing6
???
nHet1
???
fChar0
???
nRig6
???
Flexibility0.5
???
Stereo Centers0
???
TPSA3.24
???
logS-1.177
???
logP1.791
???
Medicinal Chemistry
QED0.633
???
SAscore1.36
???
SCscore2.149
???
Fsp30.4
???
NPscore-0.506
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.401
???
MDCK Permeability-2.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB50.492%
???
VD5.359
???
BBB Penetration+++
???
Fu45.859%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL2.533
???
T1/20.006
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.918
???
IGC500.256
???
LC50FM3.424
???
LC50DM8.675
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???