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Cc1cc(CCCCCOc2ccc(C3=NCCO3)cc2Cl)on1
Cc1cc(CCCCCOc2ccc(C3=NCCO3)cc2Cl)on1
Optimized 10
Cc1cc(CCCCOc2ccc(C3=NCCO3)cc2Cl)on1
C17H19ClN2O3
MolWeight334.11
TPSA56.85
logP3.69
QED0.72
SAscore2.61
Similarity0.96
Cc1cc(CCCCCOc2ccc(C3=NCCCOO3)cc2Cl)on1
C19H23ClN2O4
MolWeight378.13
TPSA66.08
logP4.21
QED0.5
SAscore2.96
Similarity0.8
Cc1cc(CCCCCOc2ccc(C3=NCC(O)CO3)cc2Cl)on1
C19H23ClN2O4
MolWeight378.13
TPSA77.08
logP3.04
QED0.71
SAscore3.22
Similarity0.79
Cc1cc(CCCCCOc2ccc(-c3ccc(C4=NCCO4)cc3Cl)cc2Cl)on1
C24H24Cl2N2O3
MolWeight458.12
TPSA56.85
logP6.37
QED0.34
SAscore2.69
Similarity0.78
Cc1cc(CCCCCOc2ccc(C3=NCCO3)cc2C2=NCCO2)on1
C21H25N3O4
MolWeight383.18
TPSA78.44
logP3.6
QED0.62
SAscore3.05
Similarity0.72
Cc1cc(CCCCCc2ccc(C3=NCCCO3)cc2Cl)on1
C19H23ClN2O2
MolWeight346.14
TPSA47.62
logP4.78
QED0.68
SAscore2.69
Similarity0.71
Cc1cc(CCCCCOc2ccc(C3=NCCC(O)=N3)cc2Cl)on1
C19H22ClN3O3
MolWeight375.13
TPSA80.21
logP4.21
QED0.69
SAscore2.96
Similarity0.71
Cc1cc(CCCCCOc2ccc(-c3nnno3)cc2Cl)on1
C16H17ClN4O3
MolWeight348.1
TPSA87.07
logP3.79
QED0.57
SAscore2.85
Similarity0.69
Cc1cc(CCCCCOc2ccc(C3=NOC(O)=NC3)cc2Cl)on1
C18H20ClN3O4
MolWeight377.11
TPSA89.44
logP3.73
QED0.7
SAscore3.06
Similarity0.69
Cc1cc(CCCCCOc2ccc(C3=NC4COC3C4)cc2Cl)on1
C20H23ClN2O3
MolWeight374.14
TPSA56.85
logP4.27
QED0.64
SAscore4.41
Similarity0.68
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)348.83
???
Molecular Refractivity (MR)93.098
???
Volume313
???
Density1.114
???
pKa5.521
???
Check Acidbase
???
nHA5
???
nHD0
???
nRot8
???
nRing3
???
MaxRing6
???
nHet6
???
fChar0
???
nRig16
???
Flexibility0.5
???
Stereo Centers0
???
TPSA56.85
???
logS-5.758
???
logP4.205
???
Medicinal Chemistry
QED0.671
???
SAscore2.604
???
SCscore4.335
???
Fsp30.444
???
NPscore-1.062
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.307
???
MDCK Permeability-5.9e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB99.403%
???
VD2.691
???
BBB Penetration++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+
???
Excretion
CL0.654
???
T1/20.119
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization-
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.972
???
IGC502.004
???
LC50FM5.836
???
LC50DM8.413
???
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 Rule1 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???