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N[C@@H](Cc1ccc(O)c2ccccc12)C(=O)O
N[C@@H](Cc1ccc(O)c2ccccc12)C(=O)O
Optimized 10
O=C(O)C(O)C(=O)Cc1ccc(O)c2ccccc12
C14H12O5
MolWeight260.25
TPSA94.83
logP1.1
QED0.71
SAscore2.77
Similarity0.65
N[C@@H](Cc1ccc(O)c2ccccc12)c1ccccc1C(=O)O
C19H17NO3
MolWeight307.35
TPSA83.55
logP3.49
QED0.69
SAscore2.52
Similarity0.6
N[C@@H](Cc1ccc(O)c2nc3ccccc3n2c1=O)C(=O)O
C15H13N3O4
MolWeight299.29
TPSA117.92
logP0.51
QED0.65
SAscore2.92
Similarity0.57
Cc1ncc([C@@H](N)Cc2ccc(O)c3ccccc23)s1
C16H16N2OS
MolWeight284.38
TPSA59.14
logP3.55
QED0.77
SAscore2.91
Similarity0.55
N[C@@H](Cc1ccc(O)c2ccccc12)C1(O)CCNCC1
C17H22N2O2
MolWeight286.38
TPSA78.51
logP1.53
QED0.69
SAscore3.19
Similarity0.55
C[C@@H](Cc1ccc(O)c2ccccc12)C(=O)n1cccc1
C18H17NO2
MolWeight279.34
TPSA42.23
logP3.87
QED0.79
SAscore2.87
Similarity0.55
N[C@@H](COc1cccc(-c2ccc(O)c3ccccc23)c1)C(=O)O
C19H17NO4
MolWeight323.35
TPSA92.78
logP3.0
QED0.67
SAscore2.46
Similarity0.53
NC(=O)c1ccc(Cc2ccc(O)c3ccccc23)s1
C16H13NO2S
MolWeight283.35
TPSA63.32
logP3.3
QED0.77
SAscore2.2
Similarity0.53
N[C@@H](Cc1ccc(OCc2ccccc2O)c(O)c1)C(=O)O
C16H17NO5
MolWeight303.31
TPSA113.01
logP1.63
QED0.65
SAscore2.52
Similarity0.5
N[C@@H](Cc1cc(Cl)nc2c(F)cccc12)C(=O)O
C12H10ClFN2O2
MolWeight268.67
TPSA76.21
logP1.98
QED0.83
SAscore2.79
Similarity0.43
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)231.25
???
Molecular Refractivity (MR)64.928
???
Volume207
???
Density1.117
???
pKa7.446
???
Check Acidacid
???
nHA3
???
nHD3
???
nRot3
???
nRing2
???
MaxRing10
???
nHet4
???
fChar0
???
nRig12
???
Flexibility0.25
???
Stereo Centers1
???
TPSA83.55
???
logS-2.534
???
logP1.5
???
Medicinal Chemistry
QED0.747
???
SAscore2.357
???
SCscore2.179
???
Fsp30.154
???
NPscore0.674
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.927
???
MDCK Permeability-2.6e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB60.843%
???
VD0.768
???
BBB Penetration--
???
Fu61.880%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL1.19
???
T1/20.932
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI---
???
AMES Toxicity--
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors0.298
???
IGC500.304
???
LC50FM4.221
???
LC50DM9.519
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???