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CN(C)CCCOC1(Cc2ccccc2)CCCCCC1
CN(C)CCCOC1(Cc2ccccc2)CCCCCC1
Optimized 10
CN(C)CCCOC1(Cc2ccccc2)CCCCC1
C18H29NO
MolWeight275.22
TPSA12.47
logP4.47
QED0.7
SAscore2.3
Similarity0.95
CN(C)CCCOC1(Cc2ccccc2)CCCOC2(CCCCCC2)C1
C24H39NO2
MolWeight373.3
TPSA21.7
logP5.13
QED0.61
SAscore3.64
Similarity0.73
CN(C)CCCOC1(Cc2ccccc2)CCOC2(CCCCC2)C1
C22H35NO2
MolWeight345.27
TPSA21.7
logP4.52
QED0.68
SAscore3.64
Similarity0.72
CN(C)CCCOC1(Cc2ccccc2)CCCN(C2CC2)CCC1
C22H36N2O
MolWeight344.28
TPSA15.71
logP3.98
QED0.66
SAscore2.48
Similarity0.71
CCN1CCCCCCC1(Cc1ccccc1)OCCCN(C)C
C21H36N2O
MolWeight332.28
TPSA15.71
logP4.02
QED0.66
SAscore3.11
Similarity0.69
CN(C)CCCOC1(Cc2ccccc2)CCCN(C2CCCCCC2)CC1
C25H42N2O
MolWeight386.33
TPSA15.71
logP5.24
QED0.45
SAscore2.92
Similarity0.68
CN(C)CCCOC1(Cc2ccccc2)CCCCC12CCCC2
C22H35NO
MolWeight329.27
TPSA12.47
logP5.17
QED0.65
SAscore3.65
Similarity0.68
CN(C)CCCOC1(Cc2ccccc2)CCCCC12CCCCC2
C23H37NO
MolWeight343.29
TPSA12.47
logP5.72
QED0.61
SAscore3.63
Similarity0.68
CN(C)CCCOC1(Cc2ccccc2)CCCCCC12CCCC2
C23H37NO
MolWeight343.29
TPSA12.47
logP5.81
QED0.61
SAscore3.63
Similarity0.68
CN(C)CCCOC1(Cc2ccccc2)CCCCC12CCCCCC2
C24H39NO
MolWeight357.3
TPSA12.47
logP6.14
QED0.57
SAscore3.62
Similarity0.67
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)289.46
???
Molecular Refractivity (MR)89.702
???
Volume306
???
Density0.946
???
pKa7.654
???
Check Acidbase
???
nHA2
???
nHD0
???
nRot7
???
nRing2
???
MaxRing7
???
nHet2
???
fChar0
???
nRig13
???
Flexibility0.538
???
Stereo Centers0
???
TPSA12.47
???
logS-4.486
???
logP4.29
???
Medicinal Chemistry
QED0.548
???
SAscore2.297
???
SCscore3.125
???
Fsp30.684
???
NPscore0.185
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.272
???
MDCK Permeability2.7e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA++
???
F20%+++
???
F30%+++
???
Distribution
PPB83.596%
???
VD11.468
???
BBB Penetration+++
???
Fu44.429%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate-
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+
???
CYP3A4 inhibitor--
???
CYP3A4 substrate++
???
Excretion
CL1.208
???
T1/20.054
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization++
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors2.06
???
IGC502.289
???
LC50FM5.657
???
LC50DM8.84
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???