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C1CCC(=C2CCCC2)C1
C1CCC(=C2CCCC2)C1
Optimized 10
CCS(=O)(=O)N=C1CCCCC(=C2CCCC2)C1
C14H23NO2S
MolWeight269.41
TPSA46.5
logP3.61
QED0.57
SAscore3.3
Similarity0.53
C1CCC(=C2CCCC(C3CCC3)C2)C1
C15H24
MolWeight204.36
TPSA0.0
logP4.85
QED0.54
SAscore3.09
Similarity0.51
C1CCC(=C2CCCCN(C3CCCC3)CC2)C1
C17H29N
MolWeight247.43
TPSA3.24
logP4.68
QED0.61
SAscore2.47
Similarity0.5
N#CC1CCCC1=C1CCCC1
C11H15N
MolWeight161.25
TPSA23.79
logP3.18
QED0.5
SAscore3.6
Similarity0.44
CCNC(=O)C1CCCCC1=C1CCCC1
C14H23NO
MolWeight221.34
TPSA29.1
logP3.18
QED0.71
SAscore3.12
Similarity0.43
OCCn1cc2c(c1)CC(=C1CCCC1)CCC2
C16H23NO
MolWeight245.37
TPSA25.16
logP3.23
QED0.63
SAscore3.17
Similarity0.43
C1CCC(=C2CCCC[C@@H]2CN2CCC2)C1
C15H25N
MolWeight219.37
TPSA3.24
logP3.75
QED0.64
SAscore3.07
Similarity0.43
C1CCC(=C2CCCC(CC3CCCNC3)C2)C1
C17H29N
MolWeight247.43
TPSA12.03
logP4.44
QED0.71
SAscore3.63
Similarity0.42
CC1(C)COCC1N1CCCC(=C2CCCC2)C1
C16H27NO
MolWeight249.4
TPSA12.47
logP3.38
QED0.66
SAscore3.76
Similarity0.41
CC1(C)CCCC(=C2CCCCCNC2)CC1
C16H29N
MolWeight235.41
TPSA12.03
logP4.44
QED0.48
SAscore2.9
Similarity0.41
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)136.24
???
Molecular Refractivity (MR)43.962
???
Volume151
???
Density0.902
???
pKa9.227
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot0
???
nRing2
???
MaxRing5
???
nHet0
???
fChar0
???
nRig11
???
Flexibility0.0
???
Stereo Centers0
???
TPSA0.0
???
logS-4.649
???
logP3.431
???
Medicinal Chemistry
QED0.447
???
SAscore2.431
???
SCscore1.723
???
Fsp30.8
???
NPscore0.195
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.759
???
MDCK Permeability-2.7e-05
???
Pgp-inhibitor---
???
Pgp-substrate++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB76.179%
???
VD3.643
???
BBB Penetration++
???
Fu36.942%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL2.127
???
T1/20.069
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.769
???
IGC501.58
???
LC50FM3.555
???
LC50DM9.69
???
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---
???