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CC1NCCOC1c1ccccc1
CC1NCCOC1c1ccccc1
Optimized 10
CNC1C(C)NCCOC(c2ccccc2)C1C
C15H24N2O
MolWeight248.19
TPSA33.29
logP1.81
QED0.84
SAscore3.82
Similarity0.68
CC1NCCOC1c1ccc(Cl)cc1-c1ccccc1
C17H18ClNO
MolWeight287.11
TPSA21.26
logP3.88
QED0.9
SAscore3.03
Similarity0.52
CC1NCCOC1C=CC=Cc1ccccc1
C15H19NO
MolWeight229.15
TPSA21.26
logP2.29
QED0.8
SAscore3.54
Similarity0.52
CC1NCCOC1CCC1NCCSC1c1ccccc1
C17H26N2OS
MolWeight306.18
TPSA33.29
logP2.42
QED0.9
SAscore4.27
Similarity0.49
CC1NCCOC1c1ccccc1Cc1ccccn1
C17H20N2O
MolWeight268.16
TPSA34.15
logP1.91
QED0.93
SAscore3.24
Similarity0.49
CC1NCCOC1c1ccccc1C1CNCCC1c1ccccc1
C22H28N2O
MolWeight336.22
TPSA33.29
logP3.36
QED0.9
SAscore3.67
Similarity0.47
CC1NCCOC1c1ccccc1CC1C=CC=CN1
C17H22N2O
MolWeight270.17
TPSA33.29
logP2.42
QED0.88
SAscore4.26
Similarity0.47
CC1NCCOC1c1ccccc1CC1NCCO1
C15H22N2O2
MolWeight262.17
TPSA42.52
logP1.0
QED0.86
SAscore4.1
Similarity0.47
CC1NCCNC1c1ccccc1CC1NCCOC1c1ccccc1
C22H29N3O
MolWeight351.23
TPSA45.32
logP2.25
QED0.79
SAscore4.01
Similarity0.46
CC1NCCOC1c1ccccc1OC1NOCC1=O
C14H18N2O4
MolWeight278.13
TPSA68.82
logP0.64
QED0.84
SAscore4.37
Similarity0.45
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)177.25
???
Molecular Refractivity (MR)52.6
???
Volume175
???
Density1.013
???
pKa8.886
???
Check Acidbase
???
nHA2
???
nHD1
???
nRot1
???
nRing2
???
MaxRing6
???
nHet2
???
fChar0
???
nRig12
???
Flexibility0.083
???
Stereo Centers2
???
TPSA21.26
???
logS-1.645
???
logP1.736
???
Medicinal Chemistry
QED0.705
???
SAscore3.0
???
SCscore2.238
???
Fsp30.455
???
NPscore0.58
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.486
???
MDCK Permeability-1.9e-05
???
Pgp-inhibitor---
???
Pgp-substrate++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB59.465%
???
VD4.019
???
BBB Penetration+++
???
Fu52.066%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate-
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL2.184
???
T1/20.076
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI++
???
AMES Toxicity+
???
FDAMDD--
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors0.122
???
IGC500.489
???
LC50FM3.019
???
LC50DM9.574
???
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---
???