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Cn1nc(CO)nc1NCCCOc1cccc(CN2CCCCC2)c1
Cn1nc(CO)nc1NCCCOc1cccc(CN2CCCCC2)c1
Optimized 10
Cn1nc(CO)nc1NCCCOc1cccc(CN2CCCCCC(CO)CC2)c1
C23H37N5O3
MolWeight431.29
TPSA95.67
logP3.03
QED0.5
SAscore3.45
Similarity0.8
Cn1nc(CO)nc1NCCCNc1cccc(CN2CCCCC2)c1
C19H30N6O
MolWeight358.25
TPSA78.24
logP2.49
QED0.6
SAscore2.52
Similarity0.77
Cn1nc(CO)nc1NCCCOc1cccc(CN2CCCCC2)n1
C18H28N6O2
MolWeight360.23
TPSA88.33
logP2.11
QED0.66
SAscore2.7
Similarity0.75
Cn1nc(CO)nc1NCCCOc1cccc(CC2CCCCC2)c1
C20H30N4O2
MolWeight358.24
TPSA72.2
logP3.97
QED0.67
SAscore2.53
Similarity0.73
Cn1nc(CO)nc1NCCCOc1cccc(CNc2nccc(CN3CCCCC3)n2)c1
C24H34N8O2
MolWeight466.28
TPSA113.25
logP2.97
QED0.35
SAscore2.78
Similarity0.73
Cn1nc(CO)nc1NCCCOc1cccc(CN2CCCC2=O)c1
C18H25N5O3
MolWeight359.2
TPSA92.51
logP2.05
QED0.66
SAscore2.59
Similarity0.72
Cn1nc(CO)nc1NCCCOc1cccc(CN2CCC(CN3CCCCC3)CCC2=O)c1
C26H40N6O3
MolWeight484.32
TPSA95.75
logP3.6
QED0.47
SAscore3.22
Similarity0.71
Cn1nc(CO)nc1NCCCCOc1cccc(CN2CCC(CO)CC2)c1
C21H33N5O3
MolWeight403.26
TPSA95.67
logP2.4
QED0.49
SAscore2.6
Similarity0.7
Cn1nc(CO)nc1NCCCOc1cccc(CNc2nc(CN3CCCCC3)ccc2CO)c1
C26H37N7O3
MolWeight495.3
TPSA120.59
logP2.67
QED0.27
SAscore2.88
Similarity0.69
Cn1nc(CO)nc1NCCCOc1cccc(CO)c1
C14H20N4O3
MolWeight292.15
TPSA92.43
logP0.85
QED0.62
SAscore2.51
Similarity0.68
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)359.47
???
Molecular Refractivity (MR)101.097
???
Volume345
???
Density1.042
???
pKa6.693
???
Check Acidbase
???
nHA7
???
nHD2
???
nRot9
???
nRing3
???
MaxRing6
???
nHet7
???
fChar0
???
nRig17
???
Flexibility0.529
???
Stereo Centers0
???
TPSA75.44
???
logS-3.842
???
logP2.174
???
Medicinal Chemistry
QED0.669
???
SAscore2.45
???
SCscore4.324
???
Fsp30.579
???
NPscore-1.35
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.738
???
MDCK Permeability-4.2e-06
???
Pgp-inhibitor---
???
Pgp-substrate+
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB85.720%
???
VD3.195
???
BBB Penetration+
???
Fu41.362%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor--
???
CYP3A4 substrate-
???
Excretion
CL0.629
???
T1/20.702
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI---
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.792
???
IGC501.737
???
LC50FM4.286
???
LC50DM6.751
???
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 Rule0 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???