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CCOB(OCC)[C@@H](N)CCCCN
CCOB(OCC)[C@@H](N)CCCCN
Optimized 10
CCOB(OCC)[C@@H](N)CCCCCNC
C11H27BN2O2
MolWeight230.22
TPSA56.51
logP1.52
QED0.41
SAscore3.96
Similarity0.67
CCOB(OCC)[C@@H](N)CCCCn1cccc1
C13H25BN2O2
MolWeight252.2
TPSA49.41
logP2.55
QED0.51
SAscore3.95
Similarity0.59
CCOB(OCC)[C@@H](N)CCCCNCc1occc1Cl
C14H26BClN2O3
MolWeight316.17
TPSA69.65
logP2.42
QED0.46
SAscore4.1
Similarity0.52
CCOB(OCC)[C@@H](N)CCCCCCc1ccccc1
C17H30BNO2
MolWeight291.24
TPSA44.48
logP4.73
QED0.47
SAscore3.3
Similarity0.51
CCOB(OCC)[C@@H](N)CCCc1ccccc1Cl
C14H23BClNO2
MolWeight283.15
TPSA44.48
logP3.62
QED0.71
SAscore3.55
Similarity0.49
CCOB(OCC)[C@@H](N)CCCCNCCOc1ccsc1OC
C16H31BN2O4S
MolWeight358.21
TPSA74.97
logP2.42
QED0.37
SAscore4.01
Similarity0.45
CCOB(OCC)[C@@H](N)CCCCNCCO[C@@H](OCC)C1CCC1
C18H39BN2O4
MolWeight358.3
TPSA74.97
logP2.11
QED0.24
SAscore4.29
Similarity0.44
CCOB(OCC)[C@@H](C)CCCCNCc1ocnc1Cl
C14H26BClN2O3
MolWeight316.17
TPSA56.52
logP3.18
QED0.47
SAscore4.22
Similarity0.39
CCOB(OCC)[C@@H](N)CCCCNCCOB(OCC)[C@@H](N)CCCc1cccs1
C21H43B2N3O4S
MolWeight455.32
TPSA100.99
logP2.91
QED0.19
SAscore4.68
Similarity0.37
CCOB(OCC)[C@@H](N)CCC1CC(CC[C@@H](OCC)C(N)=O)NN=NN1C
C17H37BN6O4
MolWeight400.3
TPSA136.79
logP1.3
QED0.37
SAscore5.36
Similarity0.35
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)202.11
???
Molecular Refractivity (MR)59.887
???
Volume219
???
Density0.923
???
pKa9.736
???
Check Acidbase
???
nHA4
???
nHD2
???
nRot9
???
nRing0
???
MaxRing0
???
nHet5
???
fChar0
???
nRig0
???
Stereo Centers1
???
TPSA70.5
???
logS-0.851
???
logP0.543
???
Medicinal Chemistry
QED0.423
???
SAscore4.138
???
SCscore2.894
???
Fsp31.0
???
NPscore0.428
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.312
???
MDCK Permeability-3.5e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB23.243%
???
VD1.534
???
BBB Penetration+
???
Fu100.000%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor--
???
CYP3A4 substrate---
???
Excretion
CL1.3
???
T1/20.105
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI+
???
AMES Toxicity+++
???
FDAMDD-
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion+
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors-0.075
???
IGC501.861
???
LC50FM4.412
???
LC50DM9.821
???
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---
???