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C1CCC(C2CCCC2C2CCCC2)C1
C1CCC(C2CCCC2C2CCCC2)C1
Optimized 10
O=C1C(C2CCCC2)CCC1C1CCCC1C1CCCC1
C20H32O
MolWeight288.47
TPSA17.07
logP5.38
QED0.68
SAscore3.59
Similarity0.67
CC1CCCC(C2CCCC2C2CCCC2)CC1N
C18H33N
MolWeight263.47
TPSA26.02
logP4.75
QED0.71
SAscore3.7
Similarity0.67
FC1(F)CCC(C2CCCC2C2CCCCC2)CC1
C17H28F2
MolWeight270.41
TPSA0.0
logP5.81
QED0.59
SAscore3.32
Similarity0.67
C1CCC([C@@H]2CCCC2C2CCC(C3CC3)CC2)C1
C19H32
MolWeight260.46
TPSA0.0
logP5.81
QED0.6
SAscore2.83
Similarity0.63
O=C1CCCC1C1CCCC([C@H]2CCC[C@@H]2C2CCCC2)C1
C21H34O
MolWeight302.5
TPSA17.07
logP5.77
QED0.65
SAscore3.73
Similarity0.62
C1CCC(C2CCCC2C2CCCC(N3CCCC3)C2)C1
C20H35N
MolWeight289.51
TPSA3.24
logP5.25
QED0.69
SAscore3.42
Similarity0.61
O=S(=O)(C1CCCC1)C1CCCC1C1CCCCC1
C16H28O2S
MolWeight284.47
TPSA34.14
logP4.09
QED0.78
SAscore3.35
Similarity0.59
C[C@@H](NC[C@@H]1CCC[C@H]1C1CCCC1)C1CCCC1
C18H33N
MolWeight263.47
TPSA12.03
logP4.76
QED0.75
SAscore3.41
Similarity0.58
OC(=NC1CCCCC1)C1CCCC1C1CCCC1
C17H29NO
MolWeight263.42
TPSA32.59
logP4.88
QED0.57
SAscore3.49
Similarity0.58
C1CCC(NC2CCCC2C2CCCCCC2)CC1
C18H33N
MolWeight263.47
TPSA12.03
logP5.05
QED0.7
SAscore2.94
Similarity0.57
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)206.37
???
Molecular Refractivity (MR)64.747
???
Volume228
???
Density0.905
???
pKa7.864
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot2
???
nRing3
???
MaxRing5
???
nHet0
???
fChar0
???
nRig15
???
Flexibility0.133
???
Stereo Centers2
???
TPSA0.0
???
logS-6.164
???
logP4.783
???
Medicinal Chemistry
QED0.61
???
SAscore2.732
???
SCscore2.813
???
Fsp31.0
???
NPscore0.609
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.91
???
MDCK Permeability-5.9e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB92.475%
???
VD10.691
???
BBB Penetration++
???
Fu11.182%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL2.295
???
T1/20.014
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.984
???
IGC502.064
???
LC50FM5.262
???
LC50DM9.81
???
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---
???