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CN1CCN2c3ccccc3Cn3cccc3C2C1
CN1CCN2c3ccccc3Cn3cccc3C2C1
Optimized 10
C[C@H]1CN(C)CCN2c3ccccc3Cn3cccc3C12
C18H23N3
MolWeight281.19
TPSA11.41
logP2.97
QED0.74
SAscore3.41
Similarity0.77
CN1CCN2c3ccccc3Cn3cccc3C2C1=O
C16H17N3O
MolWeight267.14
TPSA28.48
logP1.46
QED0.73
SAscore3.09
Similarity0.68
CN1CCN2c3ccccc3Cn3cccc3C2Cn2cccc2[N+](=O)C1
C21H24N5O+
MolWeight362.2
TPSA36.42
logP2.19
QED0.58
SAscore4.3
Similarity0.67
CN1CCN2c3ccccc3Cn3cccc3C2CN(C)c2cccn2C1
C22H27N5
MolWeight361.23
TPSA19.58
logP2.83
QED0.61
SAscore4.0
Similarity0.67
CN1CCN2c3ccccc3Cn3cccc3Cn3cccc3C2CN(C)C1
C23H29N5
MolWeight375.24
TPSA19.58
logP3.04
QED0.6
SAscore3.96
Similarity0.66
CNCC1CCN(C)CC2c3cccn3Cc3ccccc3N12
C19H26N4
MolWeight310.22
TPSA23.44
logP2.6
QED0.92
SAscore3.62
Similarity0.66
CN1CC=CC=CC2c3cccn3Cc3ccccc3N2CC1
C20H23N3
MolWeight305.19
TPSA11.41
logP2.83
QED0.74
SAscore3.86
Similarity0.65
CN1CCN2c3ccccc3Cn3cccc3C2Cn2cccc2C1=O
C21H22N4O
MolWeight346.18
TPSA33.41
logP2.91
QED0.63
SAscore3.77
Similarity0.65
CN1CCN2c3ccccc3Cn3cccc3Cn3cc(CO)cc3C2C1
C22H26N4O
MolWeight362.21
TPSA36.57
logP2.24
QED0.72
SAscore4.0
Similarity0.65
CN1CCN2c3ccccc3Cn3cccc3-c3ccccc3C2C1
C22H23N3
MolWeight329.19
TPSA11.41
logP3.38
QED0.62
SAscore3.38
Similarity0.65
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)253.35
???
Molecular Refractivity (MR)77.56
???
Volume239
???
Density1.06
???
pKa7.591
???
Check Acidbase
???
nHA3
???
nHD0
???
nRot0
???
nRing4
???
MaxRing18
???
nHet3
???
fChar0
???
nRig21
???
Flexibility0.0
???
Stereo Centers1
???
TPSA11.41
???
logS-2.832
???
logP2.343
???
Medicinal Chemistry
QED0.714
???
SAscore2.944
???
SCscore4.24
???
Fsp30.375
???
NPscore-1.015
???
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 Permeability1.182
???
MDCK Permeability7.8e-06
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB67.370%
???
VD3.381
???
BBB Penetration+++
???
Fu35.868%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+++
???
Excretion
CL1.801
???
T1/20.026
???
Toxicity
hERG Blockers++
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization+
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.222
???
IGC500.776
???
LC50FM4.583
???
LC50DM10.307
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???