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Cc1cc(C#Cc2ccccc2CNn2ccoc2=O)nc(N)n1
Cc1cc(C#Cc2ccccc2CNn2ccoc2=O)nc(N)n1
Optimized 10
CC(=O)N=c1occn1NCc1ccccc1C#Cc1cc(C)nc(N)n1
C19H18N6O2
MolWeight362.15
TPSA111.33
logP1.59
QED0.68
SAscore3.47
Similarity0.78
Cc1cc(C#Cc2ccccc2CNn2ccoc2=O)nc(N)c1C
C19H18N4O2
MolWeight334.14
TPSA86.08
logP1.8
QED0.72
SAscore3.26
Similarity0.75
Cc1cc(C#Cc2ccccc2CNn2cccc2Cn2ccoc2=O)nc(N)n1
C22H20N6O2
MolWeight400.16
TPSA103.9
logP1.89
QED0.5
SAscore3.46
Similarity0.73
Cc1cc(C#Cc2ccccc2CNn2ccc3occc32)nc(N)n1
C20H17N5O
MolWeight343.14
TPSA81.9
logP2.76
QED0.56
SAscore3.18
Similarity0.73
Cc1cc(C#Cc2ccccc2CNn2ccoc2=O)cc(C)n1
C19H17N3O2
MolWeight319.13
TPSA60.06
logP2.14
QED0.75
SAscore3.07
Similarity0.7
Cc1cc(C#Cc2ccccc2CNn2ccnc2C(=O)O)nc(N)n1
C18H16N6O2
MolWeight348.13
TPSA118.95
logP0.79
QED0.61
SAscore3.13
Similarity0.7
Cc1cc(C#Cc2ccccc2-c2cccc(CNn3ccoc3=O)c2CCN)nc(N)n1
C25H24N6O2
MolWeight440.2
TPSA124.99
logP1.65
QED0.39
SAscore3.34
Similarity0.69
Cc1cc(C#Cc2ccccc2CNn2ccoc2=Nc2cccnc2)nc(N)n1
C22H19N7O
MolWeight397.17
TPSA107.15
logP2.28
QED0.51
SAscore3.42
Similarity0.67
Cc1cc(C#Cc2ccccc2Cn2c(=O)nc3occn32)nc(N)n1
C18H14N6O2
MolWeight346.12
TPSA104.24
logP1.06
QED0.55
SAscore3.46
Similarity0.66
Cc1cc(C#Cc2ccccc2CNn2ccc3occc32)nc(N)nc1=O
C21H17N5O2
MolWeight371.14
TPSA98.97
logP2.08
QED0.54
SAscore3.3
Similarity0.65
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)321.34
???
Molecular Refractivity (MR)89.636
???
Volume284
???
Density1.131
???
pKa7.531
???
Check Acidbase
???
nHA7
???
nHD2
???
nRot3
???
nRing3
???
MaxRing6
???
nHet7
???
fChar0
???
nRig19
???
Flexibility0.158
???
Stereo Centers0
???
TPSA98.97
???
logS-4.011
???
logP1.265
???
Medicinal Chemistry
QED0.705
???
SAscore3.236
???
SCscore4.054
???
Fsp30.118
???
NPscore-1.004
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.729
???
MDCK Permeability1.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB77.173%
???
VD0.875
???
BBB Penetration---
???
Fu42.300%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate-
???
CYP2C9 inhibitor--
???
CYP2C9 substrate--
???
CYP3A4 inhibitor++
???
CYP3A4 substrate--
???
Excretion
CL0.546
???
T1/20.15
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI++
???
AMES Toxicity+++
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.777
???
IGC500.684
???
LC50FM4.499
???
LC50DM8.189
???
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 Rule5 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???