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O=C(c1ccccc1)C(O)c1ccccc1
O=C(c1ccccc1)C(O)c1ccccc1
Optimized 10
O=C(c1ccccc1)C(O)C(O)c1ccccc1
C15H14O3
MolWeight242.09
TPSA57.53
logP1.58
QED0.81
SAscore2.48
Similarity0.76
O=C(c1ccccc1)C(O)C(O)C(O)c1ccccc1
C16H16O4
MolWeight272.1
TPSA77.76
logP1.18
QED0.72
SAscore2.9
Similarity0.7
O=C(c1ccccc1)C(O)c1ccccc1-c1ccccc1
C20H16O2
MolWeight288.12
TPSA37.3
logP3.55
QED0.73
SAscore2.17
Similarity0.59
O=C(OOC(c1ccccc1)C(O)CO)C(O)C(=O)c1ccccc1
C18H18O7
MolWeight346.11
TPSA113.29
logP0.82
QED0.28
SAscore3.54
Similarity0.57
CC(NOC(O)(O)c1ccccc1)C(=O)c1ccccc1
C16H17NO4
MolWeight287.12
TPSA78.79
logP1.92
QED0.43
SAscore2.91
Similarity0.57
O=C(c1ccccc1)C(O)c1ccccc1OC1C=CC=C1
C19H16O3
MolWeight292.11
TPSA46.53
logP2.89
QED0.86
SAscore3.09
Similarity0.55
O=C(COOc1ccccc1)c1ccccc1
C14H12O3
MolWeight228.08
TPSA35.53
logP2.9
QED0.45
SAscore1.91
Similarity0.55
O=C(c1ccccc1)C(O)c1ccccc1OC(F)C1CC1
C18H17FO3
MolWeight300.12
TPSA46.53
logP3.19
QED0.83
SAscore3.11
Similarity0.54
O=C(c1ccccc1)C(O)c1ccccc1OC(O)c1ccc[nH]1
C19H17NO4
MolWeight323.12
TPSA82.55
logP2.49
QED0.48
SAscore3.27
Similarity0.53
CCOc1ccccc1C(=O)C(O)C(=O)c1ccccc1
C17H16O4
MolWeight284.1
TPSA63.6
logP2.6
QED0.65
SAscore2.45
Similarity0.52
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)212.25
???
Molecular Refractivity (MR)62.174
???
Volume197
???
Density1.077
???
pKa6.071
???
Check Acidbase
???
nHA2
???
nHD1
???
nRot3
???
nRing2
???
MaxRing6
???
nHet2
???
fChar0
???
nRig13
???
Flexibility0.231
???
Stereo Centers1
???
TPSA37.3
???
logS-2.86
???
logP2.603
???
Medicinal Chemistry
QED0.794
???
SAscore1.975
???
SCscore1.571
???
Fsp30.071
???
NPscore-0.105
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.509
???
MDCK Permeability-1.5e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB84.199%
???
VD1.89
???
BBB Penetration++
???
Fu25.433%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate-
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL2.012
???
T1/20.807
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.5
???
IGC500.301
???
LC50FM4.044
???
LC50DM9.037
???
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 Rule1 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---
???