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C/C=C/c1ccccc1
C/C=C/c1ccccc1
Optimized 10
C/C=C/c1ccccc1C=Cc1ccccc1
C17H16
MolWeight220.31
TPSA0.0
logP4.89
QED0.65
SAscore2.0
Similarity0.49
C1=CC=C(/C=C/c2ccccc2)CC=C1
C15H14
MolWeight194.28
TPSA0.0
logP4.14
QED0.66
SAscore2.67
Similarity0.42
C/C=C/c1ccccc1Oc1ccccc1
C15H14O
MolWeight210.28
TPSA9.23
logP4.51
QED0.72
SAscore1.74
Similarity0.4
C/C=C/c1cccnc1Cc1ccccc1
C15H15N
MolWeight209.29
TPSA12.89
logP3.71
QED0.75
SAscore2.06
Similarity0.4
C/C=C/c1ccc(-c2ccccc2)c(C(=O)C(=O)O)c1
C17H14O3
MolWeight266.3
TPSA54.37
logP3.65
QED0.68
SAscore2.14
Similarity0.39
C/C=C/c1ccccc1C1=CC=C(C)C1
C15H16
MolWeight196.29
TPSA0.0
logP4.45
QED0.66
SAscore2.76
Similarity0.38
O=C(O)c1ccccc1C/C=C/c1ccccc1
C16H14O2
MolWeight238.29
TPSA37.3
logP3.64
QED0.88
SAscore1.84
Similarity0.37
C/C=C/c1ccccc1Cn1cnc(C)n1
C13H15N3
MolWeight213.28
TPSA30.71
logP2.67
QED0.78
SAscore2.52
Similarity0.36
C/C=C/c1ccccc1CC[C@@]1(C)C[C@H]1O
C15H20O
MolWeight216.32
TPSA20.23
logP3.42
QED0.82
SAscore3.43
Similarity0.35
CC[CH]NC(=O)C1(c2ccccc2)CC1
C13H16NO
MolWeight202.28
TPSA29.1
logP2.41
QED0.8
SAscore2.71
Similarity0.31
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)118.18
???
Molecular Refractivity (MR)41.15
???
Volume127
???
Density0.931
???
pKa8.21
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot1
???
nRing1
???
MaxRing6
???
nHet0
???
fChar0
???
nRig7
???
Flexibility0.143
???
Stereo Centers0
???
TPSA0.0
???
logS-3.514
???
logP2.72
???
Medicinal Chemistry
QED0.532
???
SAscore1.63
???
SCscore1.563
???
Fsp30.111
???
NPscore0.441
???
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 Permeability1.782
???
MDCK Permeability-2.9e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB68.306%
???
VD4.011
???
BBB Penetration+
???
Fu28.249%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL2.322
???
T1/20.048
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.159
???
IGC500.614
???
LC50FM4.623
???
LC50DM9.688
???
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 Rule1 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---
???