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COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
Optimized 10
COc1ccc2cc([C@H](C)[C@@]3(C(=O)O)C=CC=C3C)ccc2c1
C20H20O3
MolWeight308.14
TPSA46.53
logP4.24
QED0.9
SAscore3.55
Similarity0.61
COc1ccc2cc([C@H](C)C(=O)c3ccc(C)cc3)ccc2c1
C21H20O2
MolWeight304.15
TPSA26.3
logP5.55
QED0.62
SAscore2.3
Similarity0.6
COc1ccc2cc([C@H](C)C(=O)N(C)C3=CC=CC3)ccc2c1
C20H21NO2
MolWeight307.16
TPSA29.54
logP4.29
QED0.84
SAscore3.15
Similarity0.6
COc1ccc2cc([C@H](C)C(=O)O)ccc2c1C1[CH]C1
C17H17O3
MolWeight269.12
TPSA46.53
logP3.92
QED0.92
SAscore3.23
Similarity0.57
COc1ccc2cc([C@H](C)C(=O)N3CCC(=O)[C@H](C)C3=O)ccc2c1
C20H21NO4
MolWeight339.15
TPSA63.68
logP2.93
QED0.81
SAscore3.22
Similarity0.57
COc1ccc2cc([C@H](C)C(=O)O)cc(-c3ccccc3)c2c1
C20H18O3
MolWeight306.13
TPSA46.53
logP4.73
QED0.76
SAscore2.37
Similarity0.56
COc1ccc2cc(C(C)C(=O)N3CCCC(C(=O)O)[C@@H](C)CC3)ccc2c1
C23H29NO4
MolWeight383.21
TPSA66.84
logP3.88
QED0.85
SAscore3.18
Similarity0.54
COc1ccc2cc([C@H](C)C(=O)O)cc(-c3nn[nH]n3)c2c1
C15H14N4O3
MolWeight298.11
TPSA100.99
logP1.75
QED0.77
SAscore2.87
Similarity0.51
COc1ccc2cc([C@H](C)NC(=O)CCc3ccccc3)ccc2c1
C22H23NO2
MolWeight333.17
TPSA38.33
logP4.85
QED0.71
SAscore2.18
Similarity0.51
COc1ccc2cc([C@H](C)C(=O)O)ccc2c1COc1ccc2cc(C(=O)O)ccc2c1
C26H22O6
MolWeight430.14
TPSA93.06
logP5.79
QED0.4
SAscore2.72
Similarity0.49
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)230.26
???
Molecular Refractivity (MR)66.551
???
Volume213
???
Density1.081
???
pKa5.035
???
Check Acidacid
???
nHA2
???
nHD1
???
nRot3
???
nRing2
???
MaxRing10
???
nHet3
???
fChar0
???
nRig12
???
Flexibility0.25
???
Stereo Centers1
???
TPSA46.53
???
logS-4.151
???
logP3.037
???
Medicinal Chemistry
QED0.881
???
SAscore2.211
???
SCscore2.486
???
Fsp30.214
???
NPscore0.046
???
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 Permeability1.624
???
MDCK Permeability1.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB97.323%
???
VD1.006
???
BBB Penetration-
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL2.157
???
T1/20.984
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization--
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.705
???
IGC501.044
???
LC50FM4.543
???
LC50DM9.667
???
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 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---
???