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C1CCCOCC1
C1CCCOCC1
Optimized 10
C1CCCCCCOCCCCC1
C12H24O
MolWeight184.32
TPSA9.23
logP3.92
QED0.55
SAscore1.89
Similarity0.54
CC1CCOCCCCCCOCC1
C12H24O2
MolWeight200.32
TPSA18.46
logP3.01
QED0.6
SAscore2.61
Similarity0.51
C1CCOCCCCC2NC2CC1
C11H21NO
MolWeight183.3
TPSA31.17
logP2.09
QED0.58
SAscore3.54
Similarity0.5
O=C(O)C1CCCCCOCCCC1
C11H20O3
MolWeight200.28
TPSA46.53
logP2.45
QED0.71
SAscore2.75
Similarity0.49
CCN[C@@H]1CCCCCCOCCCC1
C13H27NO
MolWeight213.36
TPSA21.26
logP3.12
QED0.76
SAscore2.85
Similarity0.48
C[C@H]1CCCCOCCCCCCNC1
C13H27NO
MolWeight213.36
TPSA21.26
logP2.97
QED0.67
SAscore3.09
Similarity0.48
CC(=O)N1CCCCCCOCCCCC1
C13H25NO2
MolWeight227.35
TPSA29.54
logP2.6
QED0.64
SAscore2.31
Similarity0.46
O=C1CCCCCOCCCCC(O)=N1
C11H19NO3
MolWeight213.28
TPSA58.89
logP2.23
QED0.67
SAscore3.2
Similarity0.45
NCC1CCCCOCCCCCCOCC1
C14H29NO2
MolWeight243.39
TPSA44.48
logP2.73
QED0.77
SAscore3.06
Similarity0.42
O=C(O)CC1CCCCCCCOCCCCC1
C15H28O3
MolWeight256.39
TPSA46.53
logP4.01
QED0.81
SAscore2.82
Similarity0.4
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)100.16
???
Molecular Refractivity (MR)29.287
???
Volume107
???
Density0.936
???
pKa9.365
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot0
???
nRing1
???
MaxRing7
???
nHet1
???
fChar0
???
nRig7
???
Flexibility0.0
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Stereo Centers0
???
TPSA9.23
???
logS-0.388
???
logP1.577
???
Medicinal Chemistry
QED0.449
???
SAscore1.846
???
SCscore1.043
???
Fsp31.0
???
NPscore-0.614
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
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GSK RuleAccepted
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Golden TriangleRejected
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PAINS0 alert(s)
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ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
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Absorption
Caco-2 Permeability1.467
???
MDCK Permeability-3.5e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB39.116%
???
VD1.962
???
BBB Penetration++
???
Fu54.724%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.405
???
T1/20.019
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
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Skin Sensitization+
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Carcinogencity-
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Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.923
???
IGC50-1.527
???
LC50FM2.085
???
LC50DM8.883
???
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 Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???