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COc1ccc(/C(C)=N/OC(N)=O)cc1OC1CCCC1
COc1ccc(/C(C)=N/OC(N)=O)cc1OC1CCCC1
Optimized 10
COc1ccc(/C(C)=N/OC(N)=O)cc1OC1CCC1
C14H18N2O4
MolWeight278.13
TPSA83.14
logP2.47
QED0.51
SAscore2.43
Similarity0.9
COc1ccc(/C(C)=N/OC(N)=O)cc1COC1CCCC1
C16H22N2O4
MolWeight306.16
TPSA83.14
logP3.12
QED0.5
SAscore2.52
Similarity0.75
COc1ccc(/C(C)=N/OC(N)=O)cc1OC1CCCCO1
C15H20N2O5
MolWeight308.14
TPSA92.37
logP2.16
QED0.51
SAscore3.03
Similarity0.75
COc1ccc(/C(C)=N/OC(N)=O)cc1OC(=O)C1CCCC1
C16H20N2O5
MolWeight320.14
TPSA100.21
logP2.88
QED0.3
SAscore2.45
Similarity0.73
COc1ccc(/C(C)=N/OC(N)=O)cc1OC1CCN(C2CCCC2)CC1
C20H29N3O4
MolWeight375.22
TPSA86.38
logP2.95
QED0.47
SAscore2.58
Similarity0.72
COc1ccc(/C(C)=N/OC(N)=O)cc1OS(=O)(=O)C1CCCC1
C15H20N2O6S
MolWeight356.1
TPSA117.28
logP2.12
QED0.36
SAscore2.85
Similarity0.71
CNC1CCCCC(Oc2cc(/C(C)=N/OC(N)=O)ccc2OC)OC1
C18H27N3O5
MolWeight365.2
TPSA104.4
logP1.71
QED0.46
SAscore3.52
Similarity0.69
COc1ccc(/C(C)=N/OC(N)=O)cc1OC1CCC(=O)OC1
C15H18N2O6
MolWeight322.12
TPSA109.44
logP1.02
QED0.38
SAscore3.19
Similarity0.68
COc1ccc(/C(C)=N/OC(N)=O)cc1OC1CCCC12CCC2
C18H24N2O4
MolWeight332.17
TPSA83.14
logP3.17
QED0.51
SAscore3.72
Similarity0.68
COc1ccc(/C(C)=N/OC(C)(C)/C(N)=N/OCCN)cc1OC1CCCC1=O
C20H30N4O5
MolWeight406.22
TPSA130.75
logP1.47
QED0.26
SAscore3.61
Similarity0.45
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)292.34
???
Molecular Refractivity (MR)78.757
???
Volume271
???
Density1.079
???
pKa7.957
???
Check Acidbase
???
nHA5
???
nHD1
???
nRot5
???
nRing2
???
MaxRing6
???
nHet6
???
fChar0
???
nRig13
???
Flexibility0.385
???
Stereo Centers0
???
TPSA83.14
???
logS-3.462
???
logP2.836
???
Medicinal Chemistry
QED0.514
???
SAscore2.421
???
SCscore2.64
???
Fsp30.467
???
NPscore-0.146
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.913
???
MDCK Permeability1.4e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB70.572%
???
VD1.82
???
BBB Penetration+
???
Fu35.110%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.935
???
T1/20.067
???
Toxicity
hERG Blockers--
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors2.034
???
IGC501.272
???
LC50FM4.631
???
LC50DM8.759
???
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 Rule2 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule3 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???