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Fc1ccccc1Nc1nc2nonc2nc1Nc1ccccc1F
Fc1ccccc1Nc1nc2nonc2nc1Nc1ccccc1F
Optimized 10
OCc1ccccc1Nc1nc2nonc2nc1Nc1ccccc1F
C17H13FN6O2
MolWeight352.33
TPSA108.99
logP3.13
QED0.5
SAscore2.54
Similarity0.82
Fc1ccc(CCc2nc3nonc3nc2Nc2ccccc2F)o1
C16H11F2N5O2
MolWeight343.29
TPSA89.87
logP3.41
QED0.59
SAscore3.05
Similarity0.59
O[C@@H](c1ccccc1F)c1nc2nonc2cc1Nc1ccccc1F
C18H12F2N4O2
MolWeight354.32
TPSA84.07
logP3.72
QED0.58
SAscore3.19
Similarity0.57
Fc1ccccc1CCn1c(Nc2ccccc2F)nc2nonc21
C17H13F2N5O
MolWeight341.32
TPSA68.77
logP3.68
QED0.6
SAscore2.56
Similarity0.55
Fc1ccccc1Nc1nonc1Nc1cc(-n2cnnn2)ccc1F
C15H10F2N8O
MolWeight356.3
TPSA106.58
logP2.81
QED0.56
SAscore2.67
Similarity0.55
COc1cccc(Nc2nc3nonc3nc2Nc2ccccn2)c1O
C16H13N7O3
MolWeight351.33
TPSA131.11
logP2.61
QED0.46
SAscore2.72
Similarity0.54
Fc1ccccc1Nc1nonc1Nc1ncncc1-c1ccccc1
C18H13FN6O
MolWeight348.34
TPSA88.76
logP4.15
QED0.56
SAscore2.49
Similarity0.52
Fc1ccccc1Nc1c(Nc2nonc2F)nnc2ncccc12
C15H9F2N7O
MolWeight341.28
TPSA101.65
logP3.17
QED0.58
SAscore2.98
Similarity0.51
Fc1ccccc1Nc1nc2nonc2n1-c1ccc(Cl)cc1F
C15H8ClF2N5O
MolWeight347.71
TPSA68.77
logP4.08
QED0.6
SAscore2.64
Similarity0.49
Cc1ccccc1Nc1nc2nonc2nc1-c1cccnc1Cl
C16H11ClN6O
MolWeight338.76
TPSA89.62
logP3.78
QED0.57
SAscore2.66
Similarity0.49
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)340.29
???
Molecular Refractivity (MR)86.759
???
Volume268
???
Density1.27
???
pKa6.856
???
Check Acidbase
???
nHA7
???
nHD2
???
nRot4
???
nRing4
???
MaxRing9
???
nHet9
???
fChar0
???
nRig22
???
Flexibility0.182
???
Stereo Centers0
???
TPSA88.76
???
logS-5.849
???
logP3.778
???
Medicinal Chemistry
QED0.584
???
SAscore2.436
???
SCscore2.632
???
Fsp30.0
???
NPscore-1.392
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.05
???
MDCK Permeability-2.9e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD7.622
???
BBB Penetration-
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate++
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate+
???
CYP3A4 inhibitor--
???
CYP3A4 substrate---
???
Excretion
CL0.571
???
T1/20.311
???
Toxicity
hERG Blockers-
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors1.755
???
IGC501.842
???
LC50FM5.772
???
LC50DM7.687
???
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 Rule1 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???