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CCc1ccccc1
CCc1ccccc1
Optimized 10
CCc1ccccc1C(O)Cc1ccccc1
C16H18O
MolWeight226.32
TPSA20.23
logP3.52
QED0.84
SAscore2.1
Similarity0.41
CCCNC(=O)CCCCc1ccccc1
C14H21NO
MolWeight219.33
TPSA29.1
logP2.93
QED0.7
SAscore1.47
Similarity0.41
CCc1cccc(CCCCCc2ccccc2)c1
C19H24
MolWeight252.4
TPSA0.0
logP5.21
QED0.59
SAscore1.51
Similarity0.39
Cc1ccc(Cc2ccccc2)cc1CO
C15H16O
MolWeight212.29
TPSA20.23
logP3.08
QED0.83
SAscore1.62
Similarity0.38
CCc1ccccc1-c1cccc(CS)c1
C15H16S
MolWeight228.36
TPSA0.0
logP4.35
QED0.74
SAscore1.9
Similarity0.38
CCCc1ccccccccc1CC
C15H20
MolWeight200.32
TPSA0.0
logP4.33
QED0.68
SAscore1.85
Similarity0.38
COc1ccccc1OCc1ccccc1
C14H14O2
MolWeight214.26
TPSA18.46
logP3.27
QED0.78
SAscore1.22
Similarity0.37
CC(C)(C)N1CC[C@@H](C(=O)Cc2ccccc2)C1
C16H23NO
MolWeight245.37
TPSA20.31
logP2.92
QED0.82
SAscore2.57
Similarity0.35
Cc1ccccc1COCCCc1ccccc1
C17H20O
MolWeight240.35
TPSA9.23
logP4.14
QED0.69
SAscore1.56
Similarity0.33
CCc1ccccc1CC(=O)c1ccccc1
C16H16O
MolWeight224.3
TPSA17.07
logP3.67
QED0.72
SAscore1.58
Similarity0.33
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)106.17
???
Molecular Refractivity (MR)35.82
???
Volume116
???
Density0.915
???
pKa8.002
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot1
???
nRing1
???
MaxRing6
???
nHet0
???
fChar0
???
nRig6
???
Flexibility0.167
???
Stereo Centers0
???
TPSA0.0
???
logS-2.65
???
logP2.249
???
Medicinal Chemistry
QED0.515
???
SAscore1.0
???
SCscore1.542
???
Fsp30.25
???
NPscore-0.773
???
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 Permeability1.759
???
MDCK Permeability-3.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB69.943%
???
VD3.07
???
BBB Penetration+++
???
Fu31.979%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate-
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL2.167
???
T1/20.037
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.476
???
IGC500.311
???
LC50FM3.644
???
LC50DM8.431
???
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---
???