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CC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1
CC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1
Optimized 10
CCO[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2SC(C)=N[C@H]12
C11H19NO5S
MolWeight277.1
TPSA91.51
logP-0.13
QED0.64
SAscore4.52
Similarity0.71
CC1=N[C@@H]2[C@H](Oc3ccsc3)[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
C13H17NO5S2
MolWeight331.05
TPSA91.51
logP0.91
QED0.75
SAscore4.66
Similarity0.59
CC1=N[C@@H]2[C@@H]3SC[C@@H](CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]2S1
C13H21NO6S2
MolWeight351.08
TPSA111.74
logP-0.23
QED0.49
SAscore5.16
Similarity0.57
CC1=N[C@@H]2[C@H](Oc3ccc(C)s3)[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
C14H19NO5S2
MolWeight345.07
TPSA91.51
logP1.16
QED0.75
SAscore4.7
Similarity0.57
CC1=N[C@@H]2[C@H](O[C@@H](C)S1)[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S
C11H19NO5S2
MolWeight309.07
TPSA91.51
logP-0.34
QED0.49
SAscore5.17
Similarity0.56
CC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2c2ccccc2)S1
C14H17NO3S
MolWeight279.09
TPSA62.05
logP1.61
QED0.86
SAscore4.11
Similarity0.53
CC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2Oc2ccc(Cl)c(Cl)c2)S1
C15H17Cl2NO5S
MolWeight393.02
TPSA91.51
logP2.45
QED0.72
SAscore4.25
Similarity0.53
CC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2Oc2ccc(C)s2)S1
C13H17NO4S2
MolWeight315.06
TPSA71.28
logP1.64
QED0.88
SAscore4.64
Similarity0.52
CC1=N[C@H]2[C@@H](S)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2SC(C)=N1
C11H18N2O4S2
MolWeight306.07
TPSA94.64
logP0.18
QED0.5
SAscore5.11
Similarity0.51
CC1=CC(C)=N[C@@H]2[C@H](O1)[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S
C12H19NO5S
MolWeight289.1
TPSA91.51
logP-0.44
QED0.49
SAscore4.96
Similarity0.44
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)219.26
???
Molecular Refractivity (MR)52.248
???
Volume182
???
Density1.205
???
pKa8.604
???
Check Acidbase
???
nHA6
???
nHD3
???
nRot1
???
nRing2
???
MaxRing9
???
nHet6
???
fChar0
???
nRig10
???
Flexibility0.1
???
Stereo Centers5
???
TPSA82.28
???
logS-0.301
???
logP-1.041
???
Medicinal Chemistry
QED0.525
???
SAscore4.397
???
SCscore2.305
???
Fsp30.875
???
NPscore1.049
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.049
???
MDCK Permeability-4.0e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB26.836%
???
VD1.485
???
BBB Penetration--
???
Fu59.165%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.162
???
T1/20.084
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors0.034
???
IGC50-0.575
???
LC50FM3.239
???
LC50DM9.91
???
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 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???