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CC(C)/C=N/c1ccccc1
CC(C)/C=N/c1ccccc1
Optimized 10
CC(C)/C=N/C(=O)Oc1ccccc1
C11H13NO2
MolWeight191.23
TPSA38.66
logP2.91
QED0.67
SAscore2.5
Similarity0.52
CC(C)/C=N/c1c2cccccccc1SC2
C15H17NS
MolWeight243.38
TPSA12.36
logP4.78
QED0.68
SAscore3.81
Similarity0.48
CC(C)/C=N/C1=Cc2ccccc2S1(=O)=O
C12H13NO2S
MolWeight235.31
TPSA46.5
logP2.5
QED0.74
SAscore3.38
Similarity0.47
CC(C)/C=N/c1ccccc1Oc1ccccc1
C16H17NO
MolWeight239.32
TPSA21.59
logP4.84
QED0.7
SAscore2.16
Similarity0.46
CC(C)Cc1ccccc1/C=N/c1ccccc1
C17H19N
MolWeight237.35
TPSA12.36
logP4.64
QED0.69
SAscore2.06
Similarity0.46
CC(C)/C=N/c1ccccc1-c1cnccn1
C14H15N3
MolWeight225.29
TPSA38.14
logP3.5
QED0.75
SAscore2.63
Similarity0.43
CC(C)/C=N/c1ccccc1OC1C=CC=C1
C15H17NO
MolWeight227.31
TPSA21.59
logP3.92
QED0.71
SAscore3.35
Similarity0.43
CC(C)/C=N/c1ccccc1Cc1cccc2c1C2
C18H19N
MolWeight249.36
TPSA12.36
logP4.54
QED0.6
SAscore2.73
Similarity0.41
CC(C)/C=N/c1ccccc1CC(C)c1ccccn1
C18H22N2
MolWeight266.39
TPSA25.25
logP4.79
QED0.71
SAscore3.12
Similarity0.4
CC(C)/C=N/c1ccccc1CC1(C)CCCC1
C17H25N
MolWeight243.39
TPSA12.36
logP5.17
QED0.65
SAscore2.87
Similarity0.39
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)147.22
???
Molecular Refractivity (MR)49.432
???
Volume156
???
Density0.944
???
pKa9.237
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot2
???
nRing1
???
MaxRing6
???
nHet1
???
fChar0
???
nRig7
???
Flexibility0.286
???
Stereo Centers0
???
TPSA12.36
???
logS-2.602
???
logP3.045
???
Medicinal Chemistry
QED0.57
???
SAscore2.289
???
SCscore1.819
???
Fsp30.3
???
NPscore-0.634
???
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 Permeability1.799
???
MDCK Permeability-2.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB77.246%
???
VD4.216
???
BBB Penetration+
???
Fu41.086%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL2.191
???
T1/20.007
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization++
???
Carcinogencity++
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.877
???
IGC500.905
???
LC50FM4.262
???
LC50DM9.745
???
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 Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???