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CN(C)CCc1ccccc1
CN(C)CCc1ccccc1
Optimized 10
CN(CCc1ccccc1)C(=O)C(C)(C)N(C)C
C15H24N2O
MolWeight248.37
TPSA23.55
logP2.03
QED0.8
SAscore2.25
Similarity0.55
CN(C)CCc1cccc2ccccc12
C14H17N
MolWeight199.3
TPSA3.24
logP2.94
QED0.73
SAscore1.61
Similarity0.51
CN(C)CCc1ccc(-n2cccc2)cc1
C14H18N2
MolWeight214.31
TPSA8.17
logP2.58
QED0.76
SAscore1.92
Similarity0.48
CN(C)CCc1cc2ccccc2nc1O
C13H16N2O
MolWeight216.28
TPSA36.36
logP2.04
QED0.85
SAscore2.24
Similarity0.46
CN(C)Cc1ccccc1OCCc1ccccc1
C17H21NO
MolWeight255.36
TPSA12.47
logP3.37
QED0.78
SAscore1.62
Similarity0.46
CN(C)CCc1ccccccccc1CN(C)C
C17H26N2
MolWeight258.41
TPSA6.48
logP2.98
QED0.8
SAscore2.2
Similarity0.45
CC(NC1=CC=C(CCN(C)C)C1)c1ccccc1
C17H24N2
MolWeight256.39
TPSA15.27
logP3.5
QED0.84
SAscore3.14
Similarity0.44
CN(CCc1ccccc1)C1(c2ccccc2)CC1
C18H21N
MolWeight251.37
TPSA3.24
logP3.85
QED0.78
SAscore2.02
Similarity0.43
CN(C)CCc1ccccc1OCCc1cc1=O
C15H19NO2
MolWeight245.32
TPSA29.54
logP1.65
QED0.74
SAscore2.07
Similarity0.42
CN(C)CCc1cccc(CN2CCN(C)CC2)c1
C16H27N3
MolWeight261.41
TPSA9.72
logP1.54
QED0.8
SAscore1.85
Similarity0.39
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)149.24
???
Molecular Refractivity (MR)48.7
???
Volume162
???
Density0.921
???
pKa7.093
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot3
???
nRing1
???
MaxRing6
???
nHet1
???
fChar0
???
nRig6
???
Flexibility0.5
???
Stereo Centers0
???
TPSA3.24
???
logS-1.177
???
logP1.791
???
Medicinal Chemistry
QED0.633
???
SAscore1.36
???
SCscore2.149
???
Fsp30.4
???
NPscore-0.506
???
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 Permeability1.401
???
MDCK Permeability-2.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB50.492%
???
VD5.359
???
BBB Penetration+++
???
Fu45.859%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL2.533
???
T1/20.006
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.918
???
IGC500.256
???
LC50FM3.424
???
LC50DM8.675
???
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 Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???