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C1CCC(C[F:1])C1.C1CCCC(C[F:1])CC1
C1CCC(C[F:1])C1.C1CCCC(C[F:1])CC1
Optimized 10
FCC1CCCC(CF)C(NCC2CCCCC2)CC1
C17H31F2N
MolWeight287.44
TPSA12.03
logP4.66
QED0.78
SAscore3.6
Similarity0.58
FCC1CCCC(CSCC2CCCCC2)CC1
C16H29FS
MolWeight272.47
TPSA0.0
logP5.47
QED0.6
SAscore3.26
Similarity0.57
CCN(CC1CCCCCC1)C1CCCCC1CF
C17H32FN
MolWeight269.45
TPSA3.24
logP4.81
QED0.65
SAscore3.23
Similarity0.55
FCC1CCCCCC(C2CCNCC2)CCCC1
C17H32FN
MolWeight269.45
TPSA12.03
logP4.71
QED0.77
SAscore3.51
Similarity0.52
O=C(CCCC1CCCCC1)OCC1CCCCCC1
C18H32O2
MolWeight280.45
TPSA26.3
logP5.25
QED0.49
SAscore2.04
Similarity0.52
FCCC1CCCCCC(CN2CCCCC2)CCC1
C18H34FN
MolWeight283.48
TPSA3.24
logP5.2
QED0.69
SAscore3.28
Similarity0.52
CCN1CCCCCCC(CF)CCCCCCC1CO
C18H36FNO
MolWeight301.49
TPSA23.47
logP4.56
QED0.83
SAscore3.38
Similarity0.51
FCC1CCCCCCC(OC2CCC(F)CC2)CCC1
C18H32F2O
MolWeight302.45
TPSA9.23
logP5.76
QED0.64
SAscore3.79
Similarity0.49
OC(CCC1CCCCC1)OC1CCCCC1CF
C16H29FO2
MolWeight272.4
TPSA29.46
logP4.21
QED0.73
SAscore3.74
Similarity0.49
CCC1CCCCC(CN2CCC(CF)(CF)C2)CCC1
C18H33F2N
MolWeight301.47
TPSA3.24
logP5.0
QED0.69
SAscore3.9
Similarity0.45
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)232.36
???
Molecular Refractivity (MR)65.1
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Volume151
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Density1.539
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pKa7.427
???
Check Acidbase
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nHA0
???
nHD0
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nRot2
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nRing2
???
MaxRing7
???
nHet2
???
fChar0
???
nRig12
???
Flexibility0.167
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Stereo Centers0
???
TPSA0.0
???
logS-5.278
???
logP5.072
???
Medicinal Chemistry
QED0.583
???
SAscore2.279
???
SCscore2.421
???
Fsp31.0
???
NPscore-0.09
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
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ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
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Absorption
Caco-2 Permeability1.908
???
MDCK Permeability8.6e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB76.378%
???
VD14.605
???
BBB Penetration+++
???
Fu31.957%
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Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL2.102
???
T1/20.016
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+
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Skin Sensitization+
???
Carcinogencity+
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Eye Corrosion++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.478
???
IGC501.999
???
LC50FM5.964
???
LC50DM9.217
???
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 Rule1 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---
???