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CCCCOc1ccc(C[N+]2(C)[C@H]3CC[C@@H]2C[C@H](OC(=O)[C@H](CO)c2ccccc2)C3)cc1
CCCCOc1ccc(C[N+]2(C)[C@H]3CC[C@@H]2C[C@H](OC(=O)[C@H](CO)c2ccccc2)C3)cc1
Optimized 10
CCCCOc1ccc(C[N+]2(C)[C@H]3CC[C@@H]2C[C@@H](OC(=O)[C@H](CO)c2ccccc2)C3)cc1
C28H38NO4+
MolWeight452.28
TPSA55.76
logP4.78
QED0.32
SAscore4.63
Similarity1.0
CCCCOc1ccc(C[N+]2(C)CCC(OC(=O)[C@H](CO)c3ccccc3)CC2)cc1
C26H36NO4+
MolWeight426.26
TPSA55.76
logP4.4
QED0.35
SAscore3.09
Similarity0.75
CCCCOc1ccc(C[N+]2(C)[C@H]3CC[C@@H]2CN(C(=O)[C@H](CO)C(=O)Oc2ccccc2)C3)cc1
C28H37N2O5+
MolWeight481.27
TPSA76.07
logP3.66
QED0.19
SAscore4.69
Similarity0.64
CCCCOc1ccc(C[N+]2(C)[C@H]3CC[C@@H]2C[C@H](OC(=O)c2ccc(-n4cccc4)cc2)C3)cc1
C30H37N2O3+
MolWeight473.28
TPSA40.46
logP5.6
QED0.21
SAscore4.51
Similarity0.63
CCCCOc1ccc(C[N+]2(C)[C@H]3CC[C@@H]2C[C@H](OC(=O)[C@@H]2CCO2)C3)cc1
C23H34NO4+
MolWeight388.25
TPSA44.76
logP3.55
QED0.39
SAscore4.72
Similarity0.61
CCCCOc1ccc(C[N+]2(C)CCC(OC(=O)[C@H](O)Cc3ccccc3)CC2)cc1
C26H36NO4+
MolWeight426.26
TPSA55.76
logP4.44
QED0.35
SAscore3.07
Similarity0.6
CCCCOc1ccc(C[N+]2(C)[C@H]3CC[C@@H]2C[C@H](C(=O)c2ccco2)C3)cc1
C24H32NO3+
MolWeight382.24
TPSA39.44
logP4.46
QED0.36
SAscore4.61
Similarity0.6
CCCCOc1ccc(C[C@]2(C)C[C@@H]3CC[C@H]2N3C(=O)[C@H](CO)c2ccccc2)cc1
C27H35NO3
MolWeight421.26
TPSA49.77
logP5.12
QED0.58
SAscore4.41
Similarity0.59
CCCCOc1ccc(C[N+]2(C)[C@H]3CC[C@H]2CC(C(=O)NCCO)C3)cc1
C22H35N2O3+
MolWeight375.26
TPSA58.56
logP2.71
QED0.52
SAscore4.19
Similarity0.58
CCCCOc1ccc(C[N+]2(C)CCCC(OC(=O)[C@H](CO)c3ccccc3S(C)(=O)=O)C2)cc1
C27H38NO6S+
MolWeight504.24
TPSA89.9
logP3.9
QED0.29
SAscore3.81
Similarity0.57
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)452.62
???
Molecular Refractivity (MR)128.926
???
Volume437
???
Density1.036
???
pKa7.299
???
Check Acidbase
???
nHA4
???
nHD1
???
nRot10
???
nRing4
???
MaxRing7
???
nHet5
???
fChar1
???
nRig22
???
Flexibility0.455
???
Stereo Centers5
???
TPSA55.76
???
logS-4.901
???
logP4.825
???
Medicinal Chemistry
QED0.319
???
SAscore4.627
???
SCscore3.578
???
Fsp30.536
???
NPscore0.384
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.563
???
MDCK Permeability1.9e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA--
???
F20%---
???
F30%---
???
Distribution
PPB69.754%
???
VD3.414
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL1.406
???
T1/21.0
???
Toxicity
hERG Blockers-
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.768
???
IGC502.333
???
LC50FM6.83
???
LC50DM7.711
???
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 Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???