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O=C(OCCO)c1ccccc1O
O=C(OCCO)c1ccccc1O
Optimized 10
O=C(OCCO)C(O)c1ccccc1O
C10H12O5
MolWeight212.07
TPSA86.99
logP0.19
QED0.61
SAscore2.66
Similarity0.6
O=C(OCCO)c1ccccc1C1CCCC1
C14H18O3
MolWeight234.13
TPSA46.53
logP2.78
QED0.81
SAscore1.93
Similarity0.55
O=C(OCCO)c1ccccc1C(O)(O)c1ccccc1O
C16H16O6
MolWeight304.09
TPSA107.22
logP0.81
QED0.48
SAscore2.47
Similarity0.54
O=C(OCCO)c1ccccc1OCC1(CO)CC1
C14H18O5
MolWeight266.12
TPSA75.99
logP1.11
QED0.72
SAscore2.3
Similarity0.53
O=C(OCCO)c1ccccc1C1(O)CCOCC1
C14H18O5
MolWeight266.12
TPSA75.99
logP0.7
QED0.79
SAscore2.43
Similarity0.53
O=C(OCCO)c1ccc2cc1OC=C2O
C11H10O5
MolWeight222.05
TPSA75.99
logP0.72
QED0.75
SAscore3.52
Similarity0.5
O=C(OCCO)c1cccc2c1CCC2O
C12H14O4
MolWeight222.09
TPSA66.76
logP0.72
QED0.74
SAscore2.73
Similarity0.5
O=C(OCCO)c1ccccc1COC1C=CC=C1
C15H16O4
MolWeight260.1
TPSA55.76
logP1.79
QED0.79
SAscore2.76
Similarity0.49
O=C(OCCO)c1ccccc1OOC(CO)c1ccccc1O
C17H18O7
MolWeight334.11
TPSA105.45
logP1.77
QED0.38
SAscore3.04
Similarity0.49
O=C(OCCO)c1ccccc1C(=O)N1CCOCC1
C14H17NO5
MolWeight279.11
TPSA76.07
logP0.2
QED0.8
SAscore1.92
Similarity0.48
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)182.17
???
Molecular Refractivity (MR)45.475
???
Volume162
???
Density1.125
???
pKa6.79
???
Check Acidbase
???
nHA4
???
nHD2
???
nRot3
???
nRing1
???
MaxRing6
???
nHet4
???
fChar0
???
nRig7
???
Flexibility0.429
???
Stereo Centers0
???
TPSA66.76
???
logS-1.299
???
logP0.541
???
Medicinal Chemistry
QED0.669
???
SAscore1.738
???
SCscore1.791
???
Fsp30.222
???
NPscore0.172
???
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 Permeability0.921
???
MDCK Permeability-2.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB65.349%
???
VD0.868
???
BBB Penetration-
???
Fu42.269%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL1.253
???
T1/20.891
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI---
???
AMES Toxicity--
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.289
???
IGC50-0.145
???
LC50FM3.414
???
LC50DM8.646
???
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 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???