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C1CC(C2CC2)C1
C1CC(C2CC2)C1
Optimized 10
C1CC1C1CCC2(CC1)CS2
C10H16S
MolWeight168.31
TPSA0.0
logP3.07
QED0.54
SAscore3.58
Similarity0.47
C1CC(C2CCNC(C3CCC3)CC2)C1
C14H25N
MolWeight207.36
TPSA12.03
logP3.35
QED0.73
SAscore3.1
Similarity0.44
C1CC(C2CCC([C@@H]3CCCO3)C2)C1
C13H22O
MolWeight194.32
TPSA9.23
logP3.38
QED0.66
SAscore3.29
Similarity0.43
COCC(=O)NC1CCC(C2CCC2)CC1
C13H23NO2
MolWeight225.33
TPSA38.33
logP2.11
QED0.8
SAscore2.07
Similarity0.42
C1CC(CN2CCC(C3CCC3)CC2)C1
C14H25N
MolWeight207.36
TPSA3.24
logP3.3
QED0.69
SAscore2.05
Similarity0.41
C1CC(C2CCC(C3CCNCC3)CC2)C1
C15H27N
MolWeight221.39
TPSA12.03
logP3.59
QED0.75
SAscore2.3
Similarity0.4
O=C1CC(C2CCC2)CCC1C1(O)CCC1
C14H22O2
MolWeight222.33
TPSA37.3
logP2.69
QED0.78
SAscore3.35
Similarity0.4
CCNC(=O)C1CCCC(C2CCCC2)CC1
C15H27NO
MolWeight237.39
TPSA29.1
logP3.51
QED0.75
SAscore2.68
Similarity0.39
C1CCC(CNC2CCC(C3CCC3)CC2)C1
C16H29N
MolWeight235.41
TPSA12.03
logP4.12
QED0.77
SAscore2.15
Similarity0.38
CCC1(O)CC(N2CCC(C3CCC3)CC2)C1
C15H27NO
MolWeight237.39
TPSA23.47
logP2.8
QED0.82
SAscore2.6
Similarity0.38
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)96.17
???
Molecular Refractivity (MR)30.065
???
Volume112
???
Density0.859
???
pKa8.896
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot1
???
nRing2
???
MaxRing4
???
nHet0
???
fChar0
???
nRig7
???
Flexibility0.143
???
Stereo Centers0
???
TPSA0.0
???
logS-2.13
???
logP2.197
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Medicinal Chemistry
QED0.469
???
SAscore1.837
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SCscore2.55
???
Fsp31.0
???
NPscore0.743
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
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GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.669
???
MDCK Permeability-3.3e-05
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Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB44.544%
???
VD3.749
???
BBB Penetration+++
???
Fu48.013%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL1.501
???
T1/20.037
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity+++
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FDAMDD---
???
Skin Sensitization+
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Carcinogencity+
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Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.068
???
IGC500.17
???
LC50FM2.792
???
LC50DM8.781
???
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)
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NonBiodegradable Rule0 alert(s)
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SureChEMBL Rule0 alert(s)
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FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???