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CN1CCOC(c2ccccc2)c2ccccc2C1
CN1CCOC(c2ccccc2)c2ccccc2C1
Optimized 10
CN1CCOC(c2ccccc2)c2ccccc2CN(C)C1
C19H24N2O
MolWeight296.19
TPSA15.71
logP2.53
QED0.8
SAscore3.33
Similarity0.85
CN1CCOC(c2ccccc2)c2ccccc2CC1
C18H21NO
MolWeight267.16
TPSA12.47
logP3.12
QED0.79
SAscore2.91
Similarity0.83
CN1CCON(C)CCOC(c2ccccc2)c2ccccc2C1
C20H26N2O2
MolWeight326.2
TPSA24.94
logP2.19
QED0.8
SAscore3.56
Similarity0.8
CN1CCOC(c2ccccc2)c2ccccc2COC1
C18H21NO2
MolWeight283.16
TPSA21.7
logP2.49
QED0.8
SAscore3.35
Similarity0.79
CN1CCOC(c2ccccc2)c2ccccc21
C16H17NO
MolWeight239.13
TPSA12.47
logP3.18
QED0.76
SAscore2.51
Similarity0.73
COC1COC(c2ccccc2)c2ccccc2CN(C)C1
C19H23NO2
MolWeight297.17
TPSA21.7
logP3.06
QED0.85
SAscore3.55
Similarity0.71
CN1CCOC(c2ccccc2)c2ccccc2-c2ccccc2C1
C23H23NO
MolWeight329.18
TPSA12.47
logP4.75
QED0.63
SAscore2.97
Similarity0.71
C/C1=C/CCN(C)CCOC(c2ccccc2)c2ccccc2C1
C22H27NO
MolWeight321.21
TPSA12.47
logP4.57
QED0.71
SAscore3.34
Similarity0.7
CN1CCOCCN(C)N(C)CCOC(c2ccccc2)c2ccccc2C1
C23H33N3O2
MolWeight383.26
TPSA28.18
logP2.4
QED0.75
SAscore3.6
Similarity0.69
CN1CCOC(c2ccccc2)c2ccccc2C(O)=NC1
C18H20N2O2
MolWeight296.15
TPSA45.06
logP2.22
QED0.88
SAscore3.54
Similarity0.69
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)253.34
???
Molecular Refractivity (MR)77.013
???
Volume244
???
Density1.038
???
pKa6.288
???
Check Acidbase
???
nHA2
???
nHD0
???
nRot1
???
nRing3
???
MaxRing12
???
nHet2
???
fChar0
???
nRig19
???
Flexibility0.053
???
Stereo Centers1
???
TPSA12.47
???
logS-3.168
???
logP3.238
???
Medicinal Chemistry
QED0.773
???
SAscore2.565
???
SCscore3.331
???
Fsp30.294
???
NPscore-0.171
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.475
???
MDCK Permeability1.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate+
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB69.939%
???
VD7.502
???
BBB Penetration+++
???
Fu30.668%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+++
???
Excretion
CL1.83
???
T1/20.061
???
Toxicity
hERG Blockers-
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.429
???
IGC501.469
???
LC50FM4.785
???
LC50DM9.983
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???