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CC(=O)N[C@H](Cc1cccc2ccccc12)[B-](O)(O)OC[C@H](N)C(=O)O
CC(=O)N[C@H](Cc1cccc2ccccc12)[B-](O)(O)OC[C@H](N)C(=O)O
Optimized 10
CC(=O)N[C@H](Cc1cccc2ccccc12)[B-](O)(O)OC[C@H](N)C(=O)N1CCOCC1
C21H29BN3O6-
MolWeight430.22
TPSA134.35
logP0.24
QED0.42
SAscore3.86
Similarity0.72
CC(=O)N[C@H](Cc1cccc2ccccc12)[B-](O)(O)OC[C@H](C)C1CC1
C20H27BNO4-
MolWeight356.2
TPSA78.79
logP2.32
QED0.64
SAscore3.87
Similarity0.7
CC(=O)N[C@H](Cc1cccc2ccccc12)[B-](O)(O)OC[C@H](N)C1CCC1C
C21H30BN2O4-
MolWeight385.23
TPSA104.81
logP1.85
QED0.52
SAscore4.39
Similarity0.69
CC(=O)N[C@H](Cc1cccc2ccccc12)[B-](O)(O)OCC1CC1
C18H23BNO4-
MolWeight328.17
TPSA78.79
logP2.07
QED0.68
SAscore3.51
Similarity0.68
CC(=O)N[C@H](Cc1cccc2ccccc12)[B-](O)(O)OC[C@H](C)c1ccco1
C21H25BNO5-
MolWeight382.18
TPSA91.93
logP2.37
QED0.52
SAscore3.91
Similarity0.65
CC(=O)N[C@H](Cc1cccc2ccccc12)[B-](O)(O)OC[C@H](N)C(=O)Oc1ccccc1C(N)=O
C24H27BN3O7-
MolWeight480.19
TPSA174.2
logP0.75
QED0.16
SAscore3.84
Similarity0.65
CC(=O)N[C@H](Cc1cccc2ccccc12)[B-](O)(O)OC1CC1
C17H21BNO4-
MolWeight314.16
TPSA78.79
logP1.73
QED0.71
SAscore3.54
Similarity0.65
CC(=O)N[C@H](Cc1cccc2ccccc12)[B-](O)(O)OC[C@H](O)c1ccccc1
C22H25BNO5-
MolWeight394.18
TPSA99.02
logP1.74
QED0.44
SAscore3.63
Similarity0.65
CC(=O)N[C@H](Cc1cccc2ccccc12)[B-](O)(O)Oc1cccc(C(=O)O)c1
C21H21BNO6-
MolWeight394.15
TPSA116.09
logP1.87
QED0.46
SAscore3.34
Similarity0.62
CC(=O)N[C@H](Cc1cccc2ccccc12)[B-](O)(O)C1CC1
C17H21BNO3-
MolWeight298.16
TPSA69.56
logP2.14
QED0.74
SAscore3.5
Similarity0.61
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)361.18
???
Molecular Refractivity (MR)97.011
???
Volume326
???
Density1.108
???
pKa7.244
???
Check Acidacid
???
nHA6
???
nHD5
???
nRot8
???
nRing2
???
MaxRing10
???
nHet9
???
fChar-1
???
nRig13
???
Flexibility0.615
???
Stereo Centers2
???
TPSA142.11
???
logS-2.205
???
logP-0.222
???
Medicinal Chemistry
QED0.409
???
SAscore3.822
???
SCscore3.686
???
Fsp30.294
???
NPscore-0.024
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule2 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.156
???
MDCK Permeability3.5e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA++
???
F20%---
???
F30%---
???
Distribution
PPB80.136%
???
VD0.337
???
BBB Penetration--
???
Fu42.650%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.328
???
T1/20.535
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD-
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.159
???
IGC501.436
???
LC50FM4.476
???
LC50DM7.109
???
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---
???