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COc1ccc(CC(N)=O)cc1
COc1ccc(CC(N)=O)cc1
Optimized 10
COc1ccc(CCO)cc1COc1ccc(CC(N)=O)cc1
C18H21NO4
MolWeight315.15
TPSA81.78
logP1.62
QED0.78
SAscore1.94
Similarity0.46
COc1ccc(CC(N)=O)cc1C1CC1
C12H15NO2
MolWeight205.11
TPSA52.32
logP1.65
QED0.81
SAscore1.9
Similarity0.45
COc1ccc(CC(N)=O)cc1Nc1ccccc1
C15H16N2O2
MolWeight256.12
TPSA64.35
logP2.42
QED0.86
SAscore1.73
Similarity0.43
COc1ccc(CC(N)=O)cc1CNc1ccc(CC(N)=O)cc1
C18H21N3O3
MolWeight327.16
TPSA107.44
logP0.94
QED0.68
SAscore2.02
Similarity0.39
COc1ccc(CC(N)=O)cc1COC1=CC=C(O)C1
C15H17NO4
MolWeight275.12
TPSA81.78
logP2.37
QED0.83
SAscore2.81
Similarity0.37
COc1ccc(CC(N)=O)cc1COc1ccc(CC(N)=O)o1
C16H18N2O5
MolWeight318.12
TPSA117.78
logP0.42
QED0.75
SAscore2.57
Similarity0.37
COc1ccc(CC(N)=O)cc1C[C@@]1(N)C[C@@H]1CCN
C15H23N3O2
MolWeight277.18
TPSA104.36
logP0.31
QED0.67
SAscore3.5
Similarity0.35
COc1ccc(CC(N)=O)cc1CN1C[C@H](CN)CC1=O
C15H21N3O3
MolWeight291.16
TPSA98.65
logP0.01
QED0.77
SAscore2.79
Similarity0.34
COc1ccc(CC(N)=O)cc1COCC(C)(C)CC(N)=O
C16H24N2O4
MolWeight308.17
TPSA104.64
logP0.82
QED0.71
SAscore2.52
Similarity0.33
COc1ccc(CC(N)=O)cc1COc1ccc(CC(N)=O)cc1COC1CC1
C22H26N2O5
MolWeight398.18
TPSA113.87
logP1.69
QED0.6
SAscore2.38
Similarity0.31
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)165.19
???
Molecular Refractivity (MR)45.892
???
Volume157
???
Density1.052
???
pKa6.33
???
Check Acidbase
???
nHA2
???
nHD1
???
nRot3
???
nRing1
???
MaxRing6
???
nHet3
???
fChar0
???
nRig7
???
Flexibility0.429
???
Stereo Centers0
???
TPSA52.32
???
logS-1.079
???
logP0.723
???
Medicinal Chemistry
QED0.717
???
SAscore1.444
???
SCscore1.73
???
Fsp30.222
???
NPscore-0.604
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.377
???
MDCK Permeability-2.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate+
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB54.535%
???
VD1.037
???
BBB Penetration++
???
Fu43.107%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL1.745
???
T1/20.728
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion-
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.463
???
IGC50-0.543
???
LC50FM2.504
???
LC50DM8.229
???
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 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???