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COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1
COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1
Optimized 10
COc1ccc2c(OCc3nnc4ccc([C@@H](O)c5ccccc5)nn34)ccnc2c1
C23H19N5O3
MolWeight413.15
TPSA94.66
logP3.31
QED0.46
SAscore2.96
Similarity0.79
COc1ccc2c(OCc3nnc4ccc([C@@H]5Cc6ccccc65)nn34)ccnc2c1
C24H19N5O2
MolWeight409.15
TPSA74.43
logP3.88
QED0.44
SAscore3.11
Similarity0.73
COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn4c3=Nc3ccn(C)n3)ccnc2c1
C27H22N8O2
MolWeight490.19
TPSA104.61
logP4.15
QED0.35
SAscore3.06
Similarity0.71
COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)cnnc2n1
C20H15N7O2
MolWeight385.13
TPSA100.21
logP2.54
QED0.46
SAscore2.71
Similarity0.65
COc1ccc2c(OCc3nnc4n3C[C@H](c3ccccc3)C4)ccnc2c1
C22H20N4O2
MolWeight372.16
TPSA62.06
logP3.83
QED0.53
SAscore2.93
Similarity0.61
COc1ccc2c(OCC3=NN=C4C=CC(c5ccccc5)=NN4C3)ccnc2c1
C23H19N5O2
MolWeight397.15
TPSA71.67
logP3.68
QED0.66
SAscore3.1
Similarity0.61
COC1=CC2=CC(OCc3nnc4ccc(-c5ccccc5)nn34)=CC2=N1
C20H15N5O2
MolWeight357.12
TPSA73.9
logP3.37
QED0.7
SAscore3.23
Similarity0.6
COc1ccc2c(OCc3nnc4ccc(N5CCOCC5)nn34)ccnc2c1
C20H20N6O3
MolWeight392.16
TPSA86.9
logP2.43
QED0.51
SAscore2.5
Similarity0.59
COc1ccc2c(OCC3=NN=C4C=CC(c5ccccc5)=NN4C(=O)N3)ccnc2c1
C23H18N6O3
MolWeight426.14
TPSA100.77
logP3.6
QED0.68
SAscore3.18
Similarity0.58
COc1ccc2c(OCc3nnc4cc5c(ccc6ccccc65)nn34)ccnc2n1
C23H16N6O2
MolWeight408.13
TPSA87.32
logP3.7
QED0.41
SAscore2.72
Similarity0.58
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)383.41
???
Molecular Refractivity (MR)108.845
???
Volume332
???
Density1.155
???
pKa4.789
???
Check Acidbase
???
nHA7
???
nHD0
???
nRot5
???
nRing5
???
MaxRing10
???
nHet7
???
fChar0
???
nRig27
???
Flexibility0.185
???
Stereo Centers0
???
TPSA74.43
???
logS-4.453
???
logP3.927
???
Medicinal Chemistry
QED0.458
???
SAscore2.286
???
SCscore3.894
???
Fsp30.091
???
NPscore-1.697
???
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 Permeability0.685
???
MDCK Permeability6.0e-06
???
Pgp-inhibitor++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB98.654%
???
VD3.298
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate++
???
CYP2C9 inhibitor++
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL0.666
???
T1/20.469
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI+
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.556
???
IGC502.39
???
LC50FM5.48
???
LC50DM7.03
???
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 Rule3 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???