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CC(O)(C(=O)O)c1ccccc1
CC(O)(C(=O)O)c1ccccc1
Optimized 10
CC(O)(C(=O)O)c1ccccc1C[PH]1(O)CC1
C12H17O4P
MolWeight256.09
TPSA77.76
logP0.57
QED0.71
SAscore4.26
Similarity0.45
CC(O)(C(=O)O)c1ccccc1OC(O)C(C)(O)c1ccccc1
C18H20O6
MolWeight332.13
TPSA107.22
logP1.46
QED0.6
SAscore3.51
Similarity0.45
CC1=CC=CC1c1ccccc1C(C)(O)C(=O)O
C15H16O3
MolWeight244.11
TPSA57.53
logP2.55
QED0.86
SAscore3.62
Similarity0.45
CC(O)(C(=O)O)c1ccccc1OC1(C(=O)O)C=C1
C13H12O6
MolWeight264.06
TPSA104.06
logP0.79
QED0.68
SAscore3.46
Similarity0.44
CC(O)(C(=O)O)c1ccccc1OC(O)C1=CC=C1
C14H14O5
MolWeight262.08
TPSA86.99
logP0.81
QED0.69
SAscore3.65
Similarity0.43
CC(O)(C(=O)O)c1ccccc1CC1C=CC=CO1
C15H16O4
MolWeight260.1
TPSA66.76
logP1.76
QED0.87
SAscore3.88
Similarity0.42
CC(O)(C(=O)O)c1ccccc1NC(C(=O)[O-])c1ccccc1
C17H16NO5-
MolWeight314.1
TPSA109.69
logP0.1
QED0.73
SAscore3.33
Similarity0.4
CC1OC=CCC1(O)Cc1ccccc1C(C)(O)C(=O)O
C16H20O5
MolWeight292.13
TPSA86.99
logP1.24
QED0.78
SAscore4.19
Similarity0.39
CC(O)(C(=O)O)c1ccccc1C[N+](C)(C(=O)[O-])c1ccccc1
C18H19NO5
MolWeight329.13
TPSA97.66
logP0.4
QED0.81
SAscore3.86
Similarity0.39
CC1(Cc2ccccc2C(C)(O)C(=O)O)CC=CC=CC1
C18H22O3
MolWeight286.16
TPSA57.53
logP3.49
QED0.89
SAscore3.6
Similarity0.38
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)166.18
???
Molecular Refractivity (MR)43.649
???
Volume152
???
Density1.093
???
pKa7.203
???
Check Acidacid
???
nHA2
???
nHD2
???
nRot2
???
nRing1
???
MaxRing6
???
nHet3
???
fChar0
???
nRig7
???
Flexibility0.286
???
Stereo Centers1
???
TPSA57.53
???
logS-1.089
???
logP0.979
???
Medicinal Chemistry
QED0.688
???
SAscore2.364
???
SCscore1.927
???
Fsp30.222
???
NPscore0.502
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.257
???
MDCK Permeability-2.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate-
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB49.499%
???
VD0.506
???
BBB Penetration+
???
Fu54.330%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.181
???
T1/20.101
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI--
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion-
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.233
???
IGC50-0.628
???
LC50FM2.16
???
LC50DM8.781
???
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 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???