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O=C(O)c1cnn(CCCl)c1C(=O)O
O=C(O)c1cnn(CCCl)c1C(=O)O
Optimized 10
CCCCOC(=O)c1c(C(=O)O)cnn1CCCl
C11H15ClN2O4
MolWeight274.7
TPSA81.42
logP1.78
QED0.47
SAscore2.51
Similarity0.59
O=C(O)c1cnn(CCCl)c1C(=O)c1cccs1
C11H9ClN2O3S
MolWeight284.72
TPSA72.19
logP2.11
QED0.67
SAscore2.64
Similarity0.58
CN(C(=O)c1c(C(=O)O)cnn1CCCl)C1C=CS1
C11H12ClN3O3S
MolWeight301.75
TPSA75.43
logP1.48
QED0.83
SAscore3.86
Similarity0.57
O=C(O)c1cnn(CCNc2cccs2)c1C(=O)O
C11H11N3O4S
MolWeight281.29
TPSA104.45
logP1.45
QED0.74
SAscore2.73
Similarity0.55
COC(=O)c1cnn(CCCl)c1C(=O)[C@@H]1C[C@H]1C(=O)O
C12H13ClN2O5
MolWeight300.7
TPSA98.49
logP0.81
QED0.47
SAscore3.59
Similarity0.47
O=C(O)c1cnn(CCCl)c1-c1ccc(Cl)cn1
C11H9Cl2N3O2
MolWeight286.12
TPSA68.01
logP2.54
QED0.88
SAscore2.58
Similarity0.43
Cc1ccccc1-c1cnn(CCCl)c1C(=O)O
C13H13ClN2O2
MolWeight264.71
TPSA55.12
logP2.8
QED0.86
SAscore2.41
Similarity0.43
O=C(O)C1=C(c2cnn(CCO)c2C(=O)O)OCCC1
C12H14N2O6
MolWeight282.25
TPSA121.88
logP0.18
QED0.7
SAscore3.12
Similarity0.42
O=C(O)c1cnc2ccnn2c1C(=O)NCCCl
C10H9ClN4O3
MolWeight268.66
TPSA96.59
logP0.4
QED0.78
SAscore2.7
Similarity0.4
O=C(O)c1cnn(CCCl)c1CCCN1CCSC1
C12H18ClN3O2S
MolWeight303.81
TPSA58.36
logP1.76
QED0.78
SAscore2.99
Similarity0.4
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)218.6
???
Molecular Refractivity (MR)46.866
???
Volume171
???
Density1.278
???
pKa7.071
???
Check Acidacid
???
nHA4
???
nHD2
???
nRot4
???
nRing1
???
MaxRing5
???
nHet7
???
fChar0
???
nRig7
???
Flexibility0.571
???
Stereo Centers0
???
TPSA92.42
???
logS-1.447
???
logP0.518
???
Medicinal Chemistry
QED0.719
???
SAscore2.604
???
SCscore2.302
???
Fsp30.286
???
NPscore-1.269
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.709
???
MDCK Permeability-1.5e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB34.721%
???
VD0.178
???
BBB Penetration--
???
Fu45.135%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.794
???
T1/20.034
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors0.0
???
IGC50-0.781
???
LC50FM2.974
???
LC50DM9.186
???
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 Rule1 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???