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c1ccc(N2CC2)cc1
c1ccc(N2CC2)cc1
Optimized 10
FC(F)N1CCN(c2ccccc2)C1
C10H12F2N2
MolWeight198.22
TPSA6.48
logP1.99
QED0.67
SAscore2.36
Similarity0.61
CC1(C(=O)O)CCN(c2ccccc2)CC1
C13H17NO2
MolWeight219.28
TPSA40.54
logP2.38
QED0.83
SAscore1.94
Similarity0.54
O=C(C1=CC1)N1CCN(c2ccccc2)CC1
C14H16N2O
MolWeight228.29
TPSA23.55
logP1.67
QED0.77
SAscore1.94
Similarity0.53
C1=CC2CN(c3ccccc3)CCN2C=C1
C14H16N2
MolWeight212.3
TPSA6.48
logP2.26
QED0.7
SAscore3.15
Similarity0.51
O=[N+]([O-])[C@@H]1CN(c2ccccc2)CCS1
C10H12N2O2S
MolWeight224.28
TPSA46.38
logP1.84
QED0.57
SAscore3.16
Similarity0.5
c1ccc(N2CCNCCN(C3CC3)CC2)cc1
C15H23N3
MolWeight245.37
TPSA18.51
logP1.56
QED0.85
SAscore2.31
Similarity0.49
C1=CCN(N2CCN(c3ccccc3)CC2)CC1
C15H21N3
MolWeight243.35
TPSA9.72
logP1.99
QED0.74
SAscore2.55
Similarity0.48
C1=CCC(CN2CCN(c3ccccc3)CC2)=C1
C16H20N2
MolWeight240.35
TPSA6.48
logP2.69
QED0.8
SAscore2.22
Similarity0.48
c1ccc(N2CCN(c3ccccc3)CC2)cc1
C16H18N2
MolWeight238.33
TPSA6.48
logP3.01
QED0.79
SAscore1.26
Similarity0.48
CN1CCN(c2ccccc2)CC1c1ccco1
C15H18N2O
MolWeight242.32
TPSA19.62
logP2.77
QED0.81
SAscore2.57
Similarity0.46
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)119.17
???
Molecular Refractivity (MR)38.655
???
Volume122
???
Density0.977
???
pKa6.265
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot1
???
nRing2
???
MaxRing6
???
nHet1
???
fChar0
???
nRig9
???
Flexibility0.111
???
Stereo Centers0
???
TPSA3.01
???
logS-0.866
???
logP1.507
???
Medicinal Chemistry
QED0.506
???
SAscore1.108
???
SCscore1.918
???
Fsp30.25
???
NPscore-1.644
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.677
???
MDCK Permeability-3.0e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB58.885%
???
VD5.112
???
BBB Penetration+++
???
Fu49.591%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL1.895
???
T1/20.006
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.158
???
IGC50-0.149
???
LC50FM3.392
???
LC50DM8.525
???
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 Rule4 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???