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CCCCCCCCOCCOCCOCCOCCOCCO
CCCCCCCCOCCOCCOCCOCCOCCO
Optimized 10
CCCCCCCCOCCOCCOCCOCCOCCNCCO
C20H43NO6
MolWeight393.31
TPSA78.41
logP2.09
QED0.24
SAscore2.43
Similarity0.84
CCCCCCCCOCCOCCOCCOCCOC1COC1
C19H38O6
MolWeight362.27
TPSA55.38
logP3.74
QED0.31
SAscore2.49
Similarity0.7
CCCCCCCCOCCOCCOCCOCCOCC1COCCO1
C21H42O7
MolWeight406.29
TPSA64.61
logP3.49
QED0.27
SAscore3.02
Similarity0.68
CCCCCCCCOCCOCCOCCOCC1N=N1
C16H32N2O4
MolWeight316.24
TPSA61.64
logP4.19
QED0.36
SAscore2.73
Similarity0.65
CCCCCCCCOCCOCCOCCOCC1CC1
C18H36O4
MolWeight316.26
TPSA36.92
logP4.75
QED0.36
SAscore2.23
Similarity0.65
CCCCCCCCOCCOCCOCCOCC1OCCO1
C18H36O6
MolWeight348.25
TPSA55.38
logP3.93
QED0.36
SAscore2.59
Similarity0.6
CCCCCCCCOCCOCCOCCOCc1cccs1
C19H34O4S
MolWeight358.22
TPSA36.92
logP5.24
QED0.36
SAscore2.3
Similarity0.6
CCCCCCCCOCCOCCOCCOC1[CH]OCC1
C18H35O5
MolWeight331.25
TPSA46.15
logP4.37
QED0.38
SAscore3.37
Similarity0.57
CCCCCCCCOc1ccccc1CCOCCOCCOC1COC1
C23H38O5
MolWeight394.27
TPSA46.15
logP4.71
QED0.35
SAscore2.39
Similarity0.41
OCCCCCOCCOCCOC1[CH]CC=C1
C14H25O4
MolWeight257.18
TPSA47.92
logP1.97
QED0.43
SAscore3.64
Similarity0.37
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)350.27
???
Molecular Refractivity (MR)94.56
???
Volume372.63
???
Density0.94
???
Check Acidbase
???
nHA6
???
nHD1
???
nRot21
???
nRing0
???
MaxRing0
???
nHet6
???
fChar0
???
nRig0
???
Flexibilitynan
???
Stereo Centers0
???
TPSA66.38
???
logS-2.803
???
logP2.967
???
Medicinal Chemistry
QED0.32
???
SAscore2.19
???
SCscore1.863
???
Fsp31.0
???
NPscore0.09
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.138
???
MDCK Permeability0.0
???
Pgp-inhibitor-
???
Pgp-substrate---
???
HIA+
???
F20%---
???
F30%---
???
Distribution
PPB91.571%
???
VD8.024
???
BBB Penetration--
???
Fu25.481%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL9.98
???
T1/20.294
???
Toxicity
hERG Blockers+++
???
H-HT+++
???
DILI---
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity+++
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.616
???
IGC501.222
???
LC50FM3.616
???
LC50DM3.602
???
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 Rule2 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???