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C1CCCC2CCCCC2CC1
C1CCCC2CCCCC2CC1
Optimized 10
C1CCCC2CC3CCCCC3CCCC2CC1
C18H32
MolWeight248.45
TPSA0.0
logP5.95
QED0.5
SAscore2.89
Similarity0.67
CC1CCCCCC2CCCCC2CCCC1=O
C17H30O
MolWeight250.43
TPSA17.07
logP5.13
QED0.58
SAscore3.49
Similarity0.66
N#CC1CCCCC2CCCCC2CCCC1
C16H27N
MolWeight233.4
TPSA23.79
logP5.07
QED0.57
SAscore3.34
Similarity0.65
NCC1CCCCCC2CCCCC2CCCC1
C17H33N
MolWeight251.46
TPSA26.02
logP4.89
QED0.7
SAscore3.28
Similarity0.65
O=C(O)C1CCCCCC2CCCCC2CCCCC1
C18H32O2
MolWeight280.45
TPSA37.3
logP5.41
QED0.7
SAscore3.02
Similarity0.62
O=C1CCCCCCCCC2CCCCC2CC1
C17H30O
MolWeight250.43
TPSA17.07
logP5.28
QED0.57
SAscore3.18
Similarity0.62
CCCC1CCCCCCC2CCCCCC2CC1
C19H36
MolWeight264.5
TPSA0.0
logP6.73
QED0.52
SAscore3.24
Similarity0.61
C1CCC2CCC3CCCCN3CCCCC2C1
C17H31N
MolWeight249.44
TPSA3.24
logP4.61
QED0.61
SAscore3.3
Similarity0.58
C1CCCCCC2CCCCC2CCNCCCC1
C18H35N
MolWeight265.48
TPSA12.03
logP5.3
QED0.63
SAscore3.08
Similarity0.58
FC1(F)CCC2CCCCCC3CCCCC3C2C1
C17H28F2
MolWeight270.41
TPSA0.0
logP5.81
QED0.52
SAscore4.05
Similarity0.52
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)166.31
???
Molecular Refractivity (MR)53.15
???
Volume187
???
Density0.889
???
pKa7.864
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot0
???
nRing2
???
MaxRing12
???
nHet0
???
fChar0
???
nRig13
???
Flexibility0.0
???
Stereo Centers2
???
TPSA0.0
???
logS-5.432
???
logP4.147
???
Medicinal Chemistry
QED0.507
???
SAscore2.265
???
SCscore2.268
???
Fsp31.0
???
NPscore0.277
???
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 Permeability1.795
???
MDCK Permeability-1.9e-05
???
Pgp-inhibitor---
???
Pgp-substrate--
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB97.157%
???
VD11.03
???
BBB Penetration+
???
Fu10.111%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL2.184
???
T1/20.008
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization++
???
Carcinogencity-
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors3.509
???
IGC501.57
???
LC50FM4.298
???
LC50DM9.515
???
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---
???