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c1ccc(C2CCCC2)cc1
c1ccc(C2CCCC2)cc1
Optimized 10
Oc1ccccccc(C2CCCC2)cc1
C15H18O
MolWeight214.31
TPSA20.23
logP4.17
QED0.74
SAscore1.96
Similarity0.67
O[C@H]1CCCCCC(c2ccccc2)CCCC1
C17H26O
MolWeight246.39
TPSA20.23
logP4.66
QED0.76
SAscore2.85
Similarity0.62
c1ccc(-c2cccc(C3CCCC3)c2)nc1
C16H17N
MolWeight223.32
TPSA12.89
logP4.41
QED0.73
SAscore1.77
Similarity0.53
C1=NC(c2ccccc2)c2ccc(C3CCCC3)n21
C17H18N2
MolWeight250.34
TPSA17.29
logP4.12
QED0.76
SAscore3.31
Similarity0.53
CCN1CCCCC(c2ccccc2)C1=O
C14H19NO
MolWeight217.31
TPSA20.31
logP2.8
QED0.75
SAscore2.44
Similarity0.49
C1=CC(C[C@@H]2CCCCC[C@H]2c2ccccc2)=N1
C17H21N
MolWeight239.36
TPSA12.36
logP4.71
QED0.68
SAscore3.25
Similarity0.48
c1ccc(C2CCCN(c3ccccc3)CC2)cc1
C18H21N
MolWeight251.37
TPSA3.24
logP4.46
QED0.76
SAscore1.96
Similarity0.48
NS(=O)(=O)c1ccc(C2CCCC2)cc1
C11H15NO2S
MolWeight225.31
TPSA60.16
logP1.99
QED0.84
SAscore1.75
Similarity0.47
COC(=O)[C@@H]1CCCC[C@@H]1Cc1ccccc1
C15H20O2
MolWeight232.32
TPSA26.3
logP3.21
QED0.75
SAscore2.59
Similarity0.44
CC(=O)[C@H](C(=O)OC1CCCC1)c1ccccc1
C15H18O3
MolWeight246.31
TPSA43.37
logP2.85
QED0.61
SAscore2.55
Similarity0.42
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)146.23
???
Molecular Refractivity (MR)47.651
???
Volume155
???
Density0.943
???
pKa7.029
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot1
???
nRing2
???
MaxRing6
???
nHet0
???
fChar0
???
nRig11
???
Flexibility0.091
???
Stereo Centers0
???
TPSA0.0
???
logS-3.919
???
logP3.344
???
Medicinal Chemistry
QED0.57
???
SAscore1.396
???
SCscore2.049
???
Fsp30.455
???
NPscore-0.225
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability2.013
???
MDCK Permeability-2.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB86.126%
???
VD8.192
???
BBB Penetration+++
???
Fu41.464%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL2.533
???
T1/20.005
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors3.078
???
IGC501.163
???
LC50FM4.728
???
LC50DM8.732
???
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---
???