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CN(C)c1ccccc1
CN(C)c1ccccc1
Optimized 10
CN(C)c1ccc(N(C)c2ccccc2)cc1
C15H18N2
MolWeight226.32
TPSA6.48
logP3.52
QED0.79
SAscore1.77
Similarity0.52
CCN(c1ccccc1)C1CCC(N(C)C)CC1
C16H26N2
MolWeight246.4
TPSA6.48
logP3.39
QED0.8
SAscore2.12
Similarity0.41
CN(C)Cc1ccccccccc1O
C13H17NO
MolWeight203.28
TPSA23.47
logP2.58
QED0.8
SAscore1.97
Similarity0.4
CN(C)c1ccc(-c2ccccc2)nc1N(C)C
C15H19N3
MolWeight241.34
TPSA19.37
logP2.88
QED0.82
SAscore2.12
Similarity0.36
CN(C)C(=O)[C@H]1CCN1C(=O)c1ccccc1
C13H16N2O2
MolWeight232.28
TPSA40.62
logP0.99
QED0.76
SAscore2.3
Similarity0.36
CC(Cc1ccccc1N(C)C)c1ccccc1
C17H21N
MolWeight239.36
TPSA3.24
logP4.1
QED0.78
SAscore2.25
Similarity0.36
CN(C)c1ccccc1C1CCCC1
C13H19N
MolWeight189.3
TPSA3.24
logP3.41
QED0.69
SAscore1.89
Similarity0.35
CN(C)c1ccccc1Cn1cccc1C#N
C14H15N3
MolWeight225.29
TPSA31.96
logP2.47
QED0.8
SAscore2.42
Similarity0.35
CC(=O)N(C)c1ccc(C)c(-c2ccccc2)c1
C16H17NO
MolWeight239.32
TPSA20.31
logP3.65
QED0.78
SAscore1.79
Similarity0.34
CN(C)c1ccccc1CN(C)C1CCC1
C14H22N2
MolWeight218.34
TPSA6.48
logP2.74
QED0.77
SAscore2.07
Similarity0.33
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)121.18
???
Molecular Refractivity (MR)40.769
???
Volume128
???
Density0.947
???
pKa7.757
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot1
???
nRing1
???
MaxRing6
???
nHet1
???
fChar0
???
nRig6
???
Flexibility0.167
???
Stereo Centers0
???
TPSA3.24
???
logS-1.643
???
logP1.753
???
Medicinal Chemistry
QED0.547
???
SAscore1.288
???
SCscore1.398
???
Fsp30.25
???
NPscore-1.197
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.664
???
MDCK Permeability-2.9e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB50.515%
???
VD3.41
???
BBB Penetration+++
???
Fu41.476%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL2.42
???
T1/20.008
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.173
???
IGC500.079
???
LC50FM3.15
???
LC50DM8.693
???
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 Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???