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c1ccc2c(c1)c1cccc3ccc4cccc2c4c31
c1ccc2c(c1)c1cccc3ccc4cccc2c4c31
Optimized 10
O=[N+]([O-])c1cccc2c3cccc4ccc5cccc(c12)c5c43
C20H11NO2
MolWeight297.31
TPSA43.14
logP5.64
QED0.17
SAscore2.1
Similarity0.69
c1ccc2c(c1)c1cccc3c4sccc5cccc(c54)c2c13
C22H12S
MolWeight308.41
TPSA0.0
logP6.95
QED0.21
SAscore2.19
Similarity0.65
c1ccc2ccc3cc4cccc5ccc(c1)c2c3c54
C20H12
MolWeight252.32
TPSA0.0
logP5.74
QED0.33
SAscore1.75
Similarity0.58
Cc1c2ccccc2cccc2ccc3cccc1c3c2NCCO
C23H21NO
MolWeight327.43
TPSA32.26
logP5.42
QED0.53
SAscore3.35
Similarity0.56
C=Cc1cccc2ccc3ccccc3c2c2c3ccc(c(O)c3)c2cc1
C26H18O
MolWeight346.43
TPSA20.23
logP7.21
QED0.33
SAscore3.29
Similarity0.56
Cc1c2c(ccc3cccc4cccc1c43)=c1ccccc1=[N+]2C
C23H18N+
MolWeight308.4
TPSA3.01
logP4.64
QED0.42
SAscore2.91
Similarity0.55
Clc1c(-c2ccccc2)ccc2ccc3ccccc3c12
C20H13Cl
MolWeight288.78
TPSA0.0
logP6.31
QED0.36
SAscore1.78
Similarity0.53
c1ccc2c(-c3ccc4ccc5ccccc5c4n3)cccc2c1
C23H15N
MolWeight305.38
TPSA12.89
logP6.21
QED0.34
SAscore1.84
Similarity0.52
c1ccc(-c2cccc3c4cccc5cccc2-c-3=c54)cc1
C22H14
MolWeight278.35
TPSA0.0
logP5.77
QED0.36
SAscore2.11
Similarity0.48
Cc1cccc(-c2ncc3cc(C)ccc3cccc3ccccc23)c1
C25H21N
MolWeight335.45
TPSA12.89
logP6.8
QED0.37
SAscore2.32
Similarity0.46
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)252.32
???
Molecular Refractivity (MR)87.652
???
Volume226
???
Density1.116
???
pKa6.161
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot0
???
nRing5
???
MaxRing18
???
nHet0
???
fChar0
???
nRig24
???
Flexibility0.0
???
Stereo Centers0
???
TPSA0.0
???
logS-8.516
???
logP5.737
???
Medicinal Chemistry
QED0.243
???
SAscore1.594
???
SCscore2.988
???
Fsp30.0
???
NPscore0.001
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.81
???
MDCK Permeability8.0e-07
???
Pgp-inhibitor---
???
Pgp-substrate-
???
HIA++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD30.239
???
BBB Penetration---
???
Fu5.848%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.98
???
T1/20.003
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD++
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.44
???
IGC501.866
???
LC50FM6.127
???
LC50DM8.398
???
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 Rule4 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule4 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???