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C1CCCCCC1
C1CCCCCC1
Optimized 10
O=C1CCCCCCCCC1
C10H18O
MolWeight154.25
TPSA17.07
logP3.08
QED0.52
SAscore2.25
Similarity0.56
C1CCCCCCNCCCCCC1
C13H27N
MolWeight197.37
TPSA12.03
logP3.88
QED0.62
SAscore1.91
Similarity0.5
NC(O)OC1CCCCCCCCCC1
C12H25NO2
MolWeight215.34
TPSA55.48
logP2.52
QED0.7
SAscore3.19
Similarity0.45
C1CCCCCC(C2CCC2)CCCCC1
C16H30
MolWeight222.42
TPSA0.0
logP5.71
QED0.53
SAscore1.88
Similarity0.45
C1=CC12CCCCCCCCCCCCC2
C16H28
MolWeight220.4
TPSA0.0
logP5.63
QED0.46
SAscore2.92
Similarity0.45
C1CCCCC(C2NCS2)CCCC1
C12H23NS
MolWeight213.39
TPSA12.03
logP3.75
QED0.71
SAscore3.5
Similarity0.44
C1CCCCCC2CN=C(CCCC1)C2
C14H25N
MolWeight207.36
TPSA12.36
logP4.36
QED0.56
SAscore4.45
Similarity0.43
C1CCCCC2(CCCC1)CCCC2
C14H26
MolWeight194.36
TPSA0.0
logP5.07
QED0.51
SAscore2.58
Similarity0.43
OC12CCCCCCCCC1CCC2
C13H24O
MolWeight196.33
TPSA20.23
logP3.65
QED0.63
SAscore3.34
Similarity0.41
O=C(O)NC1CCCCCCCCCCCCC1
C15H29NO2
MolWeight255.4
TPSA49.33
logP4.71
QED0.71
SAscore2.22
Similarity0.4
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)98.19
???
Molecular Refractivity (MR)32.319
???
Volume116
???
Density0.846
???
pKa8.794
???
Check Acidbase
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nHA0
???
nHD0
???
nRot0
???
nRing1
???
MaxRing7
???
nHet0
???
fChar0
???
nRig7
???
Flexibility0.0
???
Stereo Centers0
???
TPSA0.0
???
logS-3.582
???
logP2.731
???
Medicinal Chemistry
QED0.409
???
SAscore1.0
???
SCscore1.435
???
Fsp31.0
???
NPscore-0.034
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
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GSK RuleAccepted
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Golden TriangleRejected
???
PAINS0 alert(s)
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ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.512
???
MDCK Permeability-3.6e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB52.048%
???
VD4.378
???
BBB Penetration--
???
Fu24.281%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.977
???
T1/20.074
???
Toxicity
hERG Blockers---
???
H-HT--
???
DILI+++
???
AMES Toxicity+
???
FDAMDD---
???
Skin Sensitization+
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Carcinogencity-
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Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.421
???
IGC500.593
???
LC50FM3.845
???
LC50DM8.574
???
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)
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SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???