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CC(C)c1ccccc1OCC1=NCCN1
CC(C)c1ccccc1OCC1=NCCN1
Optimized 10
CC(C)c1ccccc1OCC1=NCC(=O)N1
C13H16N2O2
MolWeight232.12
TPSA50.69
logP1.49
QED0.86
SAscore2.58
Similarity0.65
CC(C)c1ccccc1OCc1ncccc1C1=NCCN1
C18H21N3O
MolWeight295.17
TPSA46.51
logP2.68
QED0.92
SAscore2.49
Similarity0.59
CC(C)c1ccccc1OCC1=NC(C2=NCCN2)=NCC1
C17H22N4O
MolWeight298.18
TPSA58.34
logP2.05
QED0.91
SAscore3.17
Similarity0.59
CC(C)c1ccccc1OCC1=NCCN1C1CC1
C16H22N2O
MolWeight258.17
TPSA24.83
logP2.8
QED0.81
SAscore2.52
Similarity0.56
CC(C)c1ccccc1C(=O)OCC1=NCCCCN1
C16H22N2O2
MolWeight274.17
TPSA50.69
logP2.58
QED0.86
SAscore2.52
Similarity0.56
CC(C)c1ccccc1OCC1=NCCN1CC1=CCCN1
C18H25N3O
MolWeight299.2
TPSA36.86
logP2.3
QED0.88
SAscore3.1
Similarity0.55
CC(C)c1ccccc1OCc1nnc(OCC2=NCCN2)n1CC1=CC=CC1
C22H27N5O2
MolWeight393.22
TPSA73.56
logP2.78
QED0.71
SAscore3.26
Similarity0.54
CC(CN1CCN=C1COc1ccccc1C(C)C)C(O)=NCC1=NCCN1
C21H31N5O2
MolWeight385.25
TPSA81.81
logP2.2
QED0.51
SAscore3.91
Similarity0.54
CC(C)c1ccccc1OCC(O)=NCC1=NCCNC1
C16H23N3O2
MolWeight289.18
TPSA66.21
logP2.2
QED0.62
SAscore3.1
Similarity0.54
CCOC(=O)N1CCN=C1COc1ccccc1C(C)C
C16H22N2O3
MolWeight290.16
TPSA51.13
logP2.93
QED0.84
SAscore2.5
Similarity0.52
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)218.3
???
Molecular Refractivity (MR)66.331
???
Volume217
???
Density1.006
???
pKa6.295
???
Check Acidbase
???
nHA3
???
nHD1
???
nRot4
???
nRing2
???
MaxRing6
???
nHet3
???
fChar0
???
nRig11
???
Flexibility0.364
???
Stereo Centers0
???
TPSA33.62
???
logS-3.058
???
logP2.19
???
Medicinal Chemistry
QED0.84
???
SAscore2.379
???
SCscore2.735
???
Fsp30.462
???
NPscore-0.467
???
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 Permeability1.44
???
MDCK Permeability-7.6e-07
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB63.358%
???
VD2.532
???
BBB Penetration-
???
Fu49.335%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL1.837
???
T1/20.759
???
Toxicity
hERG Blockers+
???
H-HT+
???
DILI--
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors0.301
???
IGC500.352
???
LC50FM3.224
???
LC50DM9.362
???
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---
???