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COc1ccc2cc(-c3ccccc3)cnc2c1
COc1ccc2cc(-c3ccccc3)cnc2c1
Optimized 10
COCc1ccc2cc(-c3ccccc3)cnc(=O)c2c1
C18H15NO2
MolWeight277.32
TPSA39.19
logP3.41
QED0.74
SAscore2.03
Similarity0.61
COc1ccncc(-c2ccccc2)cc2ccccc2c1
C20H17NO
MolWeight287.36
TPSA22.12
logP5.04
QED0.66
SAscore2.05
Similarity0.59
COc1ccc2cc(-c3ccnc(OC)c3)cnc2c1
C16H14N2O2
MolWeight266.3
TPSA44.24
logP3.31
QED0.73
SAscore2.05
Similarity0.59
COc1ccc2cc(-c3ccccc3)ccc2nc1=O
C17H13NO2
MolWeight263.3
TPSA39.19
logP3.27
QED0.71
SAscore1.85
Similarity0.59
COc1cc2cc(-c3ccccc3)cnc2cc1NC1CC1
C19H18N2O
MolWeight290.37
TPSA34.15
logP4.49
QED0.77
SAscore2.0
Similarity0.58
COc1ccc2cc(-n3ccc4ccccc4c3=O)cnc2c1
C19H14N2O2
MolWeight302.33
TPSA44.12
logP3.55
QED0.57
SAscore2.11
Similarity0.56
CCCCc1ccc2cc(-c3ccccc3)cnc2n1
C18H18N2
MolWeight262.36
TPSA25.78
logP4.64
QED0.68
SAscore2.02
Similarity0.53
CCn1ccc2cc(-c3ccccc3)cnc2c1=O
C16H14N2O
MolWeight250.3
TPSA34.89
logP3.08
QED0.7
SAscore2.05
Similarity0.52
COC(=O)Cn1cc2cc(-c3ccccc3)cnc2c1C
C17H16N2O2
MolWeight280.33
TPSA44.12
logP3.19
QED0.69
SAscore2.33
Similarity0.49
COc1cc2cc(-c3ccccc3)ccc2c(=O)n1C=O
C17H13NO3
MolWeight279.3
TPSA48.3
logP2.71
QED0.69
SAscore2.45
Similarity0.49
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)235.29
???
Molecular Refractivity (MR)73.731
???
Volume218
???
Density1.079
???
pKa5.471
???
Check Acidbase
???
nHA2
???
nHD0
???
nRot2
???
nRing3
???
MaxRing10
???
nHet2
???
fChar0
???
nRig17
???
Flexibility0.118
???
Stereo Centers0
???
TPSA22.12
???
logS-4.848
???
logP3.91
???
Medicinal Chemistry
QED0.671
???
SAscore1.622
???
SCscore3.303
???
Fsp30.062
???
NPscore-0.73
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.583
???
MDCK Permeability1.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB96.505%
???
VD5.254
???
BBB Penetration+
???
Fu0.144%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate++
???
CYP2C9 inhibitor-
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL1.714
???
T1/20.65
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD+
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.342
???
IGC501.966
???
LC50FM5.338
???
LC50DM9.462
???
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 Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???