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CC
CC
Optimized 10
CCCCCCCCCCCC
C12H26
MolWeight170.2
TPSA0.0
logP6.28
QED0.43
SAscore1.17
Similarity0.06
CCCCCCCCCCCCCC
C14H30
MolWeight198.23
TPSA0.0
logP6.98
QED0.37
SAscore1.12
Similarity0.05
CCCCCCCCCCCCCCCCOC(O)CNC
C19H41NO2
MolWeight315.31
TPSA41.49
logP5.85
QED0.28
SAscore2.76
Similarity0.03
CCCCCCCCCCCCCCCCCCCCCCNCCC
C25H53N
MolWeight367.42
TPSA12.03
logP10.13
QED0.18
SAscore1.65
Similarity0.03
CCCCCCCCCCCCCCCCCCCCCCCCCC
C26H54
MolWeight366.42
TPSA0.0
logP10.65
QED0.16
SAscore1.07
Similarity0.03
CCCCCCCCCCCC(=O)O
C12H24O2
MolWeight200.18
TPSA37.3
logP4.78
QED0.54
SAscore1.58
Similarity0.02
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCC
C29H58O2
MolWeight438.44
TPSA26.3
logP10.33
QED0.1
SAscore1.89
Similarity0.02
CCCCCCCCCCCCCCC1CC1
C17H34
MolWeight238.27
TPSA0.0
logP7.88
QED0.32
SAscore1.75
Similarity0.02
CCCCCCCCCCCCCCCCO
C16H34O
MolWeight242.26
TPSA20.23
logP6.95
QED0.4
SAscore1.54
Similarity0.02
CCCCCCCCCCCCCCCCC1N=C1N
C18H36N2
MolWeight280.29
TPSA38.38
logP7.06
QED0.39
SAscore2.72
Similarity0.02
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)30.05
???
Molecular Refractivity (MR)11.35
???
Volume43.15
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Density0.7
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot0
???
nRing0
???
MaxRing0
???
nHet0
???
fChar0
???
nRig0
???
Flexibilitynan
???
Stereo Centers0
???
TPSA0.0
???
logS-2.557
???
logP1.753
???
Medicinal Chemistry
QED0.37
???
SAscore2.75
???
SCscore1.445
???
Fsp31.0
???
NPscore0.03
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
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PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.607
???
MDCK Permeability-0.0
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB33.059%
???
VD0.92
???
BBB Penetration+++
???
Fu100.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate++
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+++
???
Excretion
CL2.141
???
T1/20.757
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization---
???
Carcinogencity---
???
Eye Corrosion+++
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.408
???
IGC50-1.85
???
LC50FM2.419
???
LC50DM3.654
???
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 Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor++
???
HIV inhibitor---
???