Pangu Molecule Optimizer: C6H12O12S2

仅限演示使用：下面结果随机从前50个优化分子中选取。

For DEMO Purpose: The following results are randomly selected from the Top 50 optimization results.

O=S(=O)(O)O[C@@H]1[C@@H](OS(=O)(=O)O)[C@@H](O)O[C@H](CO)[C@H]1O

Optimized 10

O=S(=O)(O)O[C@@H]1[C@@H](OS(=O)(=O)c2ccccc2)[C@H](O)[C@H](CO)O[C@H]1O

C12H16O11S2

MolWeight

400.01

TPSA

176.89

logP

-1.54

QED

0.31

SAscore

3.85

Similarity

0.64

O=S(=O)(O)O[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](c2ccccc2)[C@H]1OS(=O)(=O)O

C12H16O11S2

MolWeight

400.01

TPSA

176.89

logP

-0.7

QED

0.42

SAscore

4.05

Similarity

0.62

O=S(=O)(O)O[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@H]1OS(=O)(=O)c1ccc(C2CC2)cc1

C15H20O11S2

MolWeight

440.04

TPSA

176.89

logP

-0.69

QED

0.3

SAscore

3.95

Similarity

0.57

O=S(=O)(O)O[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1OC1=CC=CC1

C11H16O9S

MolWeight

324.05

TPSA

142.75

logP

-0.36

QED

0.44

SAscore

4.58

Similarity

0.57

O=S(=O)(O)O[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1OS(=O)(=O)OO[SH](=O)(O)c1ccccc1

C12H18O15S3

MolWeight

497.98

TPSA

232.65

logP

-1.49

QED

0.09

SAscore

5.15

Similarity

0.56

O=S(=O)(O)O[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1OS(=O)(=O)Oc1ccc(C(F)(F)F)cc1

C13H15F3O12S2

MolWeight

484.0

TPSA

186.12

logP

-0.13

QED

0.35

SAscore

4.15

Similarity

0.55

O=S(=O)(O)O[C@@H]1[C@@H](Oc2ccc(F)cc2Cl)[C@@H](O)O[C@H](CO)[C@H]1O

C12H14ClFO9S

MolWeight

388.0

TPSA

142.75

logP

0.17

QED

0.49

SAscore

3.89

Similarity

0.51

CC1=CC(F)=C1C=CO[C@H]1[C@H](OS(=O)(=O)O)[C@@H](O)O[C@H](CO)[C@H]1O

C13H17FO9S

MolWeight

368.06

TPSA

142.75

logP

-0.39

QED

0.35

SAscore

4.91

Similarity

0.51

C[Si](C)(O[C@@H]1[C@@H](OS(=O)(=O)O)[C@@H](O)[C@H](CO)O[C@H]1O)c1ccccc1

C14H22O9SSi

MolWeight

394.08

TPSA

142.75

logP

-1.16

QED

0.34

SAscore

4.12

Similarity

0.49

O=S(=O)(O)O[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@H]1Oc1ccc(F)cc1C1=CC1

C15H17FO9S

MolWeight

392.06

TPSA

142.75

logP

0.24

QED

0.48

SAscore

4.21

Similarity

0.48

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	340.28	???
Molecular Refractivity (MR)	56.816	???
Volume	240	???
Density	1.418	???
pKa	6.69	???
Check Acid	acid	???
nHA	10	???
nHD	5	???
nRot	5	???
nRing	1	???
MaxRing	6	???
nHet	14	???
fChar	0	???
nRig	10	???
Flexibility	0.5	???
Stereo Centers	5	???
TPSA	197.12	???
logS	-0.066	???
logP	-3.567	???
Medicinal Chemistry
QED	0.309	???
SAscore	4.128	???
SCscore	1.941	???
Fsp³	1.0	???
NPscore	1.913	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	-0.34	???
MDCK Permeability	-4.0e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	---	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	35.209%	???
VD	0.613	???
BBB Penetration	-	???
Fu	67.783%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.268	???
T_1/2	0.47	???
Toxicity
hERG Blockers	---	???
H-HT	--	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	+	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	--	???
Environmental Toxicity
Bioconcentration Factors	-0.351	???
IGC₅₀	1.107	???
LC₅₀FM	3.485	???
LC₅₀DM	6.711	???
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 Rule	0 alert(s)	???
Genotoxic Carcinogenicity Rule	0 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	1 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	1 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???