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Oc1ccc(-c2cc3cc(O)ccc3o2)cc1
Oc1ccc(-c2cc3cc(O)ccc3o2)cc1
Optimized 10
Oc1ccc(-c2cc3cc(O)ccc3o2)c(O)c1
C14H10O4
MolWeight242.06
TPSA73.83
logP2.99
QED0.61
SAscore2.27
Similarity0.64
Oc1ccc(C2=CCCN(c3cc4cc(O)ccc4o3)C2)cc1
C19H17NO3
MolWeight307.12
TPSA56.84
logP3.69
QED0.75
SAscore2.72
Similarity0.61
Oc1ccc(-c2cc3cc(O)ccc3c(O)ncno2)cc1
C16H12N2O4
MolWeight296.08
TPSA99.61
logP3.29
QED0.64
SAscore3.0
Similarity0.6
Oc1ccc(-c2cc3cc(O)ccc3oc3cc(-c4nn[nH]n4)ncc3o2)cc1
C20H13N5O4
MolWeight387.1
TPSA134.09
logP3.46
QED0.41
SAscore2.85
Similarity0.58
O=c1ccc(Oc2cc(-c3cc4cc(O)ccc4o3)ccc2O)co1
C19H12O6
MolWeight336.06
TPSA93.04
logP3.69
QED0.58
SAscore2.57
Similarity0.55
Oc1ccc(-c2cc(-c3ccco3)c3ccc(O)cc3c2)cc1
C20H14O3
MolWeight302.09
TPSA53.6
logP4.85
QED0.54
SAscore2.16
Similarity0.53
O=c1c2ccc(O)cc2cc(-c2ccc(O)cc2)n1-c1ccoc1
C19H13NO4
MolWeight319.08
TPSA75.6
logP2.37
QED0.59
SAscore2.55
Similarity0.49
O=c1c2ccc(O)cc2cc(-c2ccc(O)cc2)n1[C@@H]1CCOC1
C19H17NO4
MolWeight323.12
TPSA71.69
logP2.89
QED0.76
SAscore2.94
Similarity0.49
[CH-]c1ccc(-c2cc3cc(O)ccc3o2)cc1OC1CN(C(=O)O)C1
C19H15NO5-
MolWeight337.1
TPSA83.14
logP3.5
QED0.71
SAscore3.04
Similarity0.49
O=S(=O)(c1cc2cc(O)ccc2o1)c1ccccc1Oc1ccc(O)cc1
C20H14O6S
MolWeight382.05
TPSA96.97
logP4.13
QED0.54
SAscore2.43
Similarity0.48
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)226.23
???
Molecular Refractivity (MR)64.98
???
Volume197
???
Density1.148
???
pKa5.843
???
Check Acidbase
???
nHA3
???
nHD2
???
nRot1
???
nRing3
???
MaxRing9
???
nHet3
???
fChar0
???
nRig16
???
Flexibility0.062
???
Stereo Centers0
???
TPSA53.6
???
logS-3.643
???
logP3.511
???
Medicinal Chemistry
QED0.667
???
SAscore1.976
???
SCscore2.967
???
Fsp30.0
???
NPscore0.658
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.432
???
MDCK Permeability8.1e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD3.46
???
BBB Penetration--
???
Fu14.349%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate++
???
CYP2C9 inhibitor-
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate-
???
Excretion
CL1.785
???
T1/20.38
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.605
???
IGC502.229
???
LC50FM5.325
???
LC50DM9.43
???
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 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???