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O=[N+]([O-])OCCO
O=[N+]([O-])OCCO
Optimized 10
O=[N+]([O-])OCCC1CC=CC=C1CCCO
C11H17NO4
MolWeight227.26
TPSA72.6
logP1.86
QED0.53
SAscore3.8
Similarity0.34
O=[N+]([O-])OCCOc1ccccc1CCO
C10H13NO5
MolWeight227.22
TPSA81.83
logP0.81
QED0.42
SAscore2.18
Similarity0.34
O=C(O)N1CCC1O[N+]([O-])OCCO
C6H11N2O6
MolWeight207.16
TPSA108.19
logP-0.81
QED0.57
SAscore4.12
Similarity0.33
N#CC1(O)CCC1O[N+]([O-])OCCO
C7H11N2O5
MolWeight203.17
TPSA111.67
logP-1.1
QED0.43
SAscore4.79
Similarity0.3
O=[N+]([O-])OCCOOCC1OCCS1
C6H11NO6S
MolWeight225.22
TPSA80.06
logP0.23
QED0.27
SAscore4.22
Similarity0.29
O=[N+]([O-])OCCOC1CCOCCO1
C7H13NO6
MolWeight207.18
TPSA80.06
logP-0.03
QED0.36
SAscore3.3
Similarity0.29
O=[N+]([O-])OCCN1C=C(C2=CC2)N=CC=C1CO
C11H13N3O4
MolWeight251.24
TPSA88.2
logP0.63
QED0.55
SAscore4.1
Similarity0.28
O=[N+]([O-])OCCOO[N+]1([O-])C=CC=C1Cl
C6H7ClN2O6
MolWeight238.58
TPSA93.89
logP0.98
QED0.13
SAscore4.94
Similarity0.28
O=[N+]([O-])OCCOOCC1CCCCO1
C8H15NO6
MolWeight221.21
TPSA80.06
logP0.71
QED0.27
SAscore3.36
Similarity0.27
O=[N+]([O-])OCCOCCCN1CCCC[C@H]1O
C10H20N2O5
MolWeight248.28
TPSA85.07
logP0.41
QED0.38
SAscore3.15
Similarity0.27
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)107.06
???
Molecular Refractivity (MR)20.032
???
Volume89
???
Density1.203
???
pKa8.727
???
Check Acidbase
???
nHA4
???
nHD1
???
nRot3
???
nRing0
???
MaxRing0
???
nHet5
???
fChar0
???
nRig1
???
Flexibility3.0
???
Stereo Centers0
???
TPSA72.6
???
logS0.329
???
logP-0.813
???
Medicinal Chemistry
QED0.378
???
SAscore2.866
???
SCscore1.397
???
Fsp31.0
???
NPscore-0.299
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.452
???
MDCK Permeability-3.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB18.968%
???
VD0.494
???
BBB Penetration--
???
Fu99.809%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.071
???
T1/20.039
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI---
???
AMES Toxicity+++
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.215
???
IGC50-1.31
???
LC50FM2.394
???
LC50DM8.268
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???