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C1CCCC(C2CCCCCC2)CC1
C1CCCC(C2CCCCCC2)CC1
Optimized 10
C1CCCC(C2CCCCCC(C3CCCCC3)C2)CC1
C21H38
MolWeight290.54
TPSA0.0
logP7.12
QED0.47
SAscore2.4
Similarity0.67
O=C(O)CC1CCCCCC(C2CCCCCCC2)C1
C18H32O2
MolWeight280.45
TPSA37.3
logP5.41
QED0.75
SAscore2.79
Similarity0.67
CC(C)N1CCCCC(C2CCCCCC2)CCC1
C18H35N
MolWeight265.48
TPSA3.24
logP5.25
QED0.62
SAscore2.86
Similarity0.64
C1CCCC([C@@H]2CCCCC2C2CC2)CCC1
C17H30
MolWeight234.43
TPSA0.0
logP5.56
QED0.59
SAscore2.61
Similarity0.64
CC1CCCCCC(C2CCCCCC2)SC1
C16H30S
MolWeight254.48
TPSA0.0
logP5.66
QED0.54
SAscore3.62
Similarity0.61
CCCCNC1CCCCCC(C2CCCCCC2)C1
C19H37N
MolWeight279.51
TPSA12.03
logP5.69
QED0.5
SAscore2.79
Similarity0.6
O=C1NC2CC1CCCCCC(C1CCCCCC1)C2
C18H31NO
MolWeight277.45
TPSA29.1
logP4.43
QED0.71
SAscore4.53
Similarity0.6
COC1CCC(C2CCCCCCCC2)CCC1=O
C17H30O2
MolWeight266.42
TPSA26.3
logP4.51
QED0.69
SAscore3.47
Similarity0.59
c1nc2[nH]c1CCCCC(C1CCCCCC1)CC2
C17H28N2
MolWeight260.42
TPSA28.68
logP4.66
QED0.73
SAscore4.53
Similarity0.57
C1CCCC(C2CCCCN2C2CCCCC2)CC1
C18H33N
MolWeight263.47
TPSA3.24
logP5.14
QED0.62
SAscore2.59
Similarity0.57
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)194.36
???
Molecular Refractivity (MR)62.384
???
Volume220
???
Density0.883
???
pKa7.545
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot1
???
nRing2
???
MaxRing7
???
nHet0
???
fChar0
???
nRig14
???
Flexibility0.071
???
Stereo Centers0
???
TPSA0.0
???
logS-6.892
???
logP4.927
???
Medicinal Chemistry
QED0.519
???
SAscore1.491
???
SCscore2.268
???
Fsp31.0
???
NPscore0.237
???
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 Permeability1.868
???
MDCK Permeability-9.6e-06
???
Pgp-inhibitor---
???
Pgp-substrate--
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB91.835%
???
VD15.173
???
BBB Penetration-
???
Fu28.235%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.898
???
T1/20.105
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors3.062
???
IGC502.083
???
LC50FM5.355
???
LC50DM8.956
???
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---
???