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C1CCCC(=C2CCCCC2)CCC1
C1CCCC(=C2CCCCC2)CCC1
Optimized 10
C1CCCC(=C2CCCCSCCC2)CC1
C15H26S
MolWeight238.44
TPSA0.0
logP5.33
QED0.41
SAscore3.19
Similarity0.73
C1CCCCNCCCC(=C2CCCCC2)CCCC1
C19H35N
MolWeight277.5
TPSA12.03
logP5.75
QED0.56
SAscore2.73
Similarity0.67
CCN1CCCCCCCC(=C2CCCCC2)C1
C17H31N
MolWeight249.44
TPSA3.24
logP4.92
QED0.6
SAscore2.87
Similarity0.67
C1CCCCC(=C2CCCN(C3CC3)CCC2)CCC1
C19H33N
MolWeight275.48
TPSA3.24
logP5.46
QED0.57
SAscore2.85
Similarity0.66
FC1(F)CCCCC(=C2CCCCCCC2)C1
C15H24F2
MolWeight242.35
TPSA0.0
logP5.63
QED0.38
SAscore2.87
Similarity0.65
C1CCC(=C2CCCC(=C3CCCC3)CC2)CC1
C18H28
MolWeight244.42
TPSA0.0
logP6.08
QED0.36
SAscore2.57
Similarity0.63
CC1CCCCCC(=C2CCCCC2)CCCC(=O)N1
C18H31NO
MolWeight277.45
TPSA29.1
logP4.89
QED0.63
SAscore3.53
Similarity0.61
CNC1CCCC(=C2CCCCCC2)CCCC1C
C18H33N
MolWeight263.47
TPSA12.03
logP5.22
QED0.51
SAscore3.71
Similarity0.59
OCCCN1CCCC(=C2CCCCCC2)CCC1
C17H31NO
MolWeight265.44
TPSA23.47
logP3.9
QED0.62
SAscore2.44
Similarity0.58
O=C(O)CCC1CCCCC(=C2CCCCC2)CC1
C17H28O2
MolWeight264.41
TPSA37.3
logP5.08
QED0.72
SAscore2.9
Similarity0.52
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)192.35
???
Molecular Refractivity (MR)62.43
???
Volume213
???
Density0.903
???
pKa8.536
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot0
???
nRing2
???
MaxRing8
???
nHet0
???
fChar0
???
nRig15
???
Flexibility0.0
???
Stereo Centers0
???
TPSA0.0
???
logS-6.468
???
logP4.991
???
Medicinal Chemistry
QED0.474
???
SAscore2.028
???
SCscore1.768
???
Fsp30.857
???
NPscore0.114
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability2.043
???
MDCK Permeability-1.2e-05
???
Pgp-inhibitor+
???
Pgp-substrate-
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB88.730%
???
VD11.219
???
BBB Penetration-
???
Fu29.112%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.707
???
T1/20.164
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.64
???
IGC502.15
???
LC50FM5.227
???
LC50DM9.64
???
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---
???