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CCCC[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21
CCCC[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21
Optimized 10
CCCC[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]2[C@H](O)[C@@H]1O
C23H34NO6+
MolWeight420.24
TPSA96.22
logP1.03
QED0.45
SAscore5.69
Similarity0.84
CCCC[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]21
C19H28NO3+
MolWeight318.21
TPSA46.53
logP2.37
QED0.48
SAscore4.11
Similarity0.83
CCCC[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]2O
C20H30NO4+
MolWeight348.22
TPSA66.76
logP1.78
QED0.58
SAscore4.97
Similarity0.8
CCCC[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccc(OC)cc3)C[C@@H]1[C@H]1O[C@@H]21
C22H32NO5+
MolWeight390.23
TPSA68.29
logP1.96
QED0.42
SAscore5.06
Similarity0.74
CCCC[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@@H](Cc3ccccc3)O[C@@H]21
C29H38NO5+
MolWeight480.27
TPSA64.99
logP3.53
QED0.44
SAscore5.19
Similarity0.72
CCCC[N+]1(C)C[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]21
C20H30NO3+
MolWeight332.22
TPSA46.53
logP2.15
QED0.62
SAscore4.21
Similarity0.69
CCCC[N+]1(C)[C@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1C2
C20H30NO3+
MolWeight332.22
TPSA46.53
logP2.85
QED0.62
SAscore4.57
Similarity0.69
CCCC[N+]1(C)[C@H]2[CH]O[C@@H]1C[C@H](OC(=O)[C@H](CO)c1ccccc1)C2
C20H29NO4+
MolWeight347.21
TPSA55.76
logP1.44
QED0.61
SAscore5.21
Similarity0.69
CCCC[N+]1(C)C(=O)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]21
C20H28NO4+
MolWeight346.2
TPSA63.6
logP1.66
QED0.47
SAscore4.26
Similarity0.67
CCCC[N+]1(C)CC[C@H](OC(=O)[C@H](CO)c2ccccc2)C[C@H]1C1CC1
C22H34NO3+
MolWeight360.25
TPSA46.53
logP3.12
QED0.57
SAscore4.0
Similarity0.62
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)360.47
???
Molecular Refractivity (MR)97.579
???
Volume344
???
Density1.048
???
pKa7.076
???
Check Acidbase
???
nHA4
???
nHD1
???
nRot7
???
nRing4
???
MaxRing8
???
nHet5
???
fChar1
???
nRig18
???
Flexibility0.389
???
Stereo Centers7
???
TPSA59.06
???
logS-2.785
???
logP2.233
???
Medicinal Chemistry
QED0.46
???
SAscore5.069
???
SCscore2.705
???
Fsp30.667
???
NPscore0.996
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.512
???
MDCK Permeability5.9e-06
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB35.090%
???
VD3.002
???
BBB Penetration---
???
Fu32.341%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+++
???
Excretion
CL0.961
???
T1/20.991
???
Toxicity
hERG Blockers++
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.393
???
IGC502.101
???
LC50FM6.186
???
LC50DM8.329
???
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 Rule5 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule2 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???