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c1ccc2ccccc2c1
c1ccc2ccccc2c1
Optimized 10
Brc1ccccc2ccccc2ccc1
C14H11Br
MolWeight259.15
TPSA0.0
logP4.73
QED0.64
SAscore1.66
Similarity0.68
Brc1ccncccc2ccccc2c1
C13H10BrN
MolWeight260.13
TPSA12.89
logP4.12
QED0.69
SAscore2.06
Similarity0.51
Cc1ccccc1Nc1ccc2ccccc2c1
C17H15N
MolWeight233.31
TPSA12.03
logP4.89
QED0.66
SAscore1.48
Similarity0.48
c1ccc(CCc2ccc3ccccc3c2)cc1
C18H16
MolWeight232.33
TPSA0.0
logP4.62
QED0.62
SAscore1.41
Similarity0.47
N=C(O)c1ccccc1-c1ccc2ccccc2c1
C17H13NO
MolWeight247.3
TPSA44.08
logP4.39
QED0.51
SAscore1.89
Similarity0.47
O=C1c2ccccc2-c2ccccc21
C13H8O
MolWeight180.21
TPSA17.07
logP2.9
QED0.52
SAscore1.4
Similarity0.45
c1ccc(Cc2cccc3ccccc23)cc1
C17H14
MolWeight218.3
TPSA0.0
logP4.43
QED0.6
SAscore1.37
Similarity0.45
CS(=O)(=O)Cc1ccc2ccccc2c1
C12H12O2S
MolWeight220.29
TPSA34.14
logP2.38
QED0.78
SAscore1.69
Similarity0.44
OCCc1ccccc1-c1ccccc1
C14H14O
MolWeight198.26
TPSA20.23
logP2.89
QED0.8
SAscore1.5
Similarity0.42
O=S(=O)(c1ccccc1)c1ccccc1Cl
C12H9ClO2S
MolWeight252.72
TPSA34.14
logP3.17
QED0.82
SAscore1.57
Similarity0.42
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)128.17
???
Molecular Refractivity (MR)43.948
???
Volume126
???
Density1.017
???
pKa6.241
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot0
???
nRing2
???
MaxRing10
???
nHet0
???
fChar0
???
nRig11
???
Flexibility0.0
???
Stereo Centers0
???
TPSA0.0
???
logS-3.518
???
logP2.84
???
Medicinal Chemistry
QED0.511
???
SAscore1.0
???
SCscore1.658
???
Fsp30.0
???
NPscore-0.251
???
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 Permeability1.661
???
MDCK Permeability-2.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB97.058%
???
VD6.687
???
BBB Penetration+
???
Fu27.848%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate--
???
CYP2C9 inhibitor--
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL2.25
???
T1/20.022
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.511
???
IGC500.59
???
LC50FM4.445
???
LC50DM8.587
???
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 Rule1 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---
???