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Oc1ccc(-c2ccc3cc(O)c(O)cc3c2)cc1
Oc1ccc(-c2ccc3cc(O)c(O)cc3c2)cc1
Optimized 10
Oc1ccc(-c2ccc3cc(O)ccc3c2)c(O)c1
C16H12O3
MolWeight252.27
TPSA60.69
logP3.62
QED0.62
SAscore1.99
Similarity0.64
Oc1ccc(-c2cc3cc(C(O)C4CC4)ccc3cc2O)cc1
C20H18O3
MolWeight306.36
TPSA60.69
logP4.36
QED0.67
SAscore2.67
Similarity0.59
Cc1nc2ccc(-c3ccc4cc(O)c(O)cc4c3)cc2o1
C18H13NO3
MolWeight291.31
TPSA66.49
logP4.37
QED0.51
SAscore2.28
Similarity0.58
Oc1ccc(-c2ccccc2-c2ccc3cc(O)c(O)cc3c2)o1
C20H14O4
MolWeight318.33
TPSA73.83
logP4.88
QED0.46
SAscore2.48
Similarity0.58
Oc1ccc(-c2ccc(-c3ccc(O)c(O)c3)cc2)nc1
C17H13NO3
MolWeight279.3
TPSA73.58
logP3.53
QED0.63
SAscore2.0
Similarity0.56
Cc1c(CC(=O)c2ccc(O)cc2)ccc2cc(O)c(O)cc12
C19H16O4
MolWeight308.33
TPSA77.76
logP3.69
QED0.51
SAscore2.27
Similarity0.51
OC=CC1=CC=C(c2ccc3cc(O)c(O)cc3c2)SC1
C17H14O3S
MolWeight298.36
TPSA60.69
logP4.34
QED0.57
SAscore3.35
Similarity0.5
O=c1cc(-c2ccc(-c3ccc(O)c(O)c3)cc2)n(CO)cn1
C17H14N2O4
MolWeight310.31
TPSA95.58
logP1.94
QED0.64
SAscore2.52
Similarity0.49
CCOc1ccc(O)cc1-c1cccc(-c2ccc(O)cc2)c1
C20H18O3
MolWeight306.36
TPSA49.69
logP4.83
QED0.73
SAscore1.85
Similarity0.46
O=C(Oc1ccc2cc(O)ccc2c1)C(O)c1ccc(O)cc1
C18H14O5
MolWeight310.31
TPSA86.99
logP2.89
QED0.51
SAscore2.61
Similarity0.43
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)252.27
???
Molecular Refractivity (MR)74.378
???
Volume223
???
Density1.131
???
pKa6.419
???
Check Acidbase
???
nHA3
???
nHD3
???
nRot1
???
nRing3
???
MaxRing10
???
nHet3
???
fChar0
???
nRig17
???
Flexibility0.059
???
Stereo Centers0
???
TPSA60.69
???
logS-4.456
???
logP3.624
???
Medicinal Chemistry
QED0.58
???
SAscore1.907
???
SCscore3.106
???
Fsp30.0
???
NPscore0.446
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS1 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule2 alert(s)
???
Absorption
Caco-2 Permeability1.076
???
MDCK Permeability1.6e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB91.379%
???
VD2.601
???
BBB Penetration---
???
Fu25.687%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate---
???
CYP2C9 inhibitor-
???
CYP2C9 substrate++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate---
???
Excretion
CL1.706
???
T1/20.267
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD--
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.566
???
IGC502.316
???
LC50FM5.85
???
LC50DM9.49
???
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 Rule5 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???