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Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O
Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O
Optimized 10
OCc1cc(CCNCCCCCCNCCc2ccccc2)ccc1O
C23H34N2O2
MolWeight370.26
TPSA64.52
logP3.6
QED0.38
SAscore2.13
Similarity0.85
Oc1ccc(CCNCCCCCCNC[CH]c2ccccc2)cc1O
C22H31N2O2
MolWeight355.24
TPSA64.52
logP3.73
QED0.33
SAscore2.48
Similarity0.77
Oc1ccc(CCNCCCCCCNCCc2ccccc2)cn1
C21H31N3O
MolWeight341.25
TPSA57.18
logP3.04
QED0.49
SAscore2.26
Similarity0.76
Oc1ccc(CCNCCCCCCNCCc2ccccc2C2CC2)cc1O
C25H36N2O2
MolWeight396.28
TPSA64.52
logP4.71
QED0.28
SAscore2.33
Similarity0.74
Oc1ccc(CCNCCCCCCNCCc2ccccc2-c2ccccc2)cc1O
C28H36N2O2
MolWeight432.28
TPSA64.52
logP5.53
QED0.21
SAscore2.22
Similarity0.72
Oc1ccc(CCNCCCCCCNCCCNCCOc2ccccc2)cc1O
C25H39N3O3
MolWeight429.3
TPSA85.78
logP3.59
QED0.18
SAscore2.29
Similarity0.7
Oc1ccc(CCNCCCCCCNCCC2CCc3ccccc32)cc1O
C25H36N2O2
MolWeight396.28
TPSA64.52
logP4.9
QED0.3
SAscore2.85
Similarity0.69
Oc1ccc(CCNCCCCCCNCCC2Cc3ccccc3C2)cc1O
C25H36N2O2
MolWeight396.28
TPSA64.52
logP4.36
QED0.3
SAscore2.41
Similarity0.69
Oc1ccc(CCNCCCCCC2NCCC2CCCNCc2ccccc2)cc1O
C27H41N3O2
MolWeight439.32
TPSA76.55
logP4.71
QED0.21
SAscore3.32
Similarity0.67
OCc1cc(CCNCCCCCCNCCCc2ccc(O)cc2)ccc1O
C24H36N2O3
MolWeight400.27
TPSA84.75
logP3.69
QED0.3
SAscore2.29
Similarity0.62
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)356.51
???
Molecular Refractivity (MR)107.829
???
Volume363
???
Density0.982
???
pKa7.49
???
Check Acidbase
???
nHA4
???
nHD4
???
nRot13
???
nRing2
???
MaxRing6
???
nHet4
???
fChar0
???
nRig12
???
Flexibility1.083
???
Stereo Centers0
???
TPSA64.52
???
logS-3.414
???
logP3.623
???
Medicinal Chemistry
QED0.327
???
SAscore2.055
???
SCscore4.064
???
Fsp30.455
???
NPscore0.229
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS1 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule1 alert(s)
???
Absorption
Caco-2 Permeability0.435
???
MDCK Permeability1.1e-05
???
Pgp-inhibitor++
???
Pgp-substrate---
???
HIA+
???
F20%---
???
F30%---
???
Distribution
PPB98.529%
???
VD9.945
???
BBB Penetration--
???
Fu14.984%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+
???
CYP2C9 substrate-
???
CYP3A4 inhibitor-
???
CYP3A4 substrate+
???
Excretion
CL0.553
???
T1/20.105
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization++
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors1.494
???
IGC502.345
???
LC50FM4.882
???
LC50DM5.46
???
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 Rule0 alert(s)
???
Skin Sensitization Rule5 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???