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C1CCC(CC[F:1])C1.C1CCC(CC[F:1])C1
C1CCC(CC[F:1])C1.C1CCC(CC[F:1])C1
Optimized 10
FCC[C@@H](CCC1CCCC1)OC1CCCCC1
C16H29FO
MolWeight256.4
TPSA9.23
logP5.03
QED0.62
SAscore3.04
Similarity0.52
CO[C@@H](CC1CC1)C1CCCCCC(CCF)CCC1
C18H33FO
MolWeight284.46
TPSA9.23
logP5.53
QED0.62
SAscore3.93
Similarity0.49
CCCC1CCCCC1C(N)CCC1CCCC1
C17H33N
MolWeight251.46
TPSA26.02
logP4.89
QED0.71
SAscore3.44
Similarity0.48
O=C1CCC(CCCCF)CCCCCC1CCCF
C17H30F2O
MolWeight288.42
TPSA17.07
logP5.42
QED0.57
SAscore3.76
Similarity0.45
CC(C)(C)CC1CCCCC1NCCC1CCCC1
C18H35N
MolWeight265.48
TPSA12.03
logP5.15
QED0.72
SAscore3.16
Similarity0.43
FCCC1CCCCC1NCCCC1CCNCC1
C16H31FN2
MolWeight270.44
TPSA24.06
logP3.27
QED0.69
SAscore3.37
Similarity0.42
FCCCC(CC1CC1)OC1CCCCC1CCF
C16H28F2O
MolWeight274.39
TPSA9.23
logP4.84
QED0.58
SAscore3.95
Similarity0.41
CC(=O)NCCC(CCCC1CCCC1)C1CCCCC1
C19H35NO
MolWeight293.5
TPSA29.1
logP5.07
QED0.67
SAscore2.82
Similarity0.41
O=C(N[C@H]1CCCCC1(F)F)C1(CCC2CCCC2)CC1
C17H27F2NO
MolWeight299.41
TPSA29.1
logP4.43
QED0.8
SAscore3.45
Similarity0.38
C=CCCC1CCCC1OC(CC)CCC1CCCC1
C19H34O
MolWeight278.48
TPSA9.23
logP5.89
QED0.48
SAscore3.67
Similarity0.37
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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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Volume153
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Density1.519
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pKa7.687
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Check Acidbase
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nHA0
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nHD0
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nRot4
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nRing2
???
MaxRing5
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nHet2
???
fChar0
???
nRig10
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Flexibility0.4
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Stereo Centers0
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TPSA0.0
???
logS-5.933
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logP5.072
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Medicinal Chemistry
QED0.634
???
SAscore2.377
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SCscore2.285
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Fsp31.0
???
NPscore-0.105
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Lipinski RuleRejected
???
Pfizer RuleRejected
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GSK RuleRejected
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Golden TriangleAccepted
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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 Permeability1.936
???
MDCK Permeability8.9e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB85.864%
???
VD13.048
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BBB Penetration+++
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Fu13.931%
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Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+
???
Excretion
CL2.002
???
T1/20.007
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
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FDAMDD+++
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Skin Sensitization+
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Carcinogencity+
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Eye Corrosion+
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Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.724
???
IGC502.059
???
LC50FM5.763
???
LC50DM9.596
???
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)
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NonGenotoxic Carcinogenicity Rule0 alert(s)
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Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
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SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
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Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???