Pangu Molecule Optimizer: C6H10O5

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=C(O)[C@@H]1C[C@H](O)[C@@H](O)CO1

Optimized 10

O=C(O)[C@@H]1C[C@H](O)[C@@H](O)C[C@H]1C(F)(F)F

C8H11F3O4

MolWeight

228.06

TPSA

77.76

logP

1.05

QED

0.61

SAscore

3.99

Similarity

0.4

C6H9FO4

MolWeight

164.05

TPSA

77.76

logP

-0.89

QED

0.47

SAscore

4.07

Similarity

0.39

O=C(O)[C@@H]1C[C@H](O)[C@@H](O)C[C@@H](c2ccccc2)[C@H](C(=O)O)C[C@H](O)[C@@H](O)CO1

C19H26O9

MolWeight

398.16

TPSA

164.75

logP

-0.32

QED

0.4

SAscore

4.54

Similarity

0.38

O=C(O)[C@@H]1CC[C@H](O)[C@@H](O)C1OC(O)[C@@H]1C[C@H](O)C(O)CO1

C13H22O9

MolWeight

322.13

TPSA

156.91

logP

-2.11

QED

0.31

SAscore

4.84

Similarity

0.38

CC(Cl)[C@@H]1C[C@@H](O)C[C@H](O)[C@@H](O)C[C@H]1C(=O)O

C11H19ClO5

MolWeight

266.09

TPSA

97.99

logP

0.1

QED

0.54

SAscore

4.36

Similarity

0.35

O=C(O)[C@@H]1C[C@H](O)[C@@H](O)C[C@H]1OOC(O)[C@@H]1C[C@H](O)CO1

C12H20O9

MolWeight

308.11

TPSA

145.91

logP

-1.4

QED

0.22

SAscore

5.01

Similarity

0.34

O=C(O)[C@@H]1C[C@H](O)[C@@H](O)C[C@H](O)c2ccccc21

C13H16O5

MolWeight

252.1

TPSA

97.99

logP

0.29

QED

0.58

SAscore

3.69

Similarity

0.32

CCC[C@@H]1C[C@@H](O)[C@H](O)C[C@H](O)[C@@H](O)C[C@H]1C(=O)O

C13H24O6

MolWeight

276.16

TPSA

118.22

logP

0.35

QED

0.48

SAscore

4.49

Similarity

0.32

O=C(O)[C@@H]1C[C@H](O)[C@@H](O)[C@H]2CC[C@@H](C/C1=C/Cl)O2

C12H17ClO5

MolWeight

276.08

TPSA

86.99

logP

0.63

QED

0.66

SAscore

5.79

Similarity

0.3

O=C(O)[C@@H]1C[C@H](O)[C@@H](O)C[C@H](O)Cc2c(Cl)cccc21

C14H17ClO5

MolWeight

300.08

TPSA

97.99

logP

0.16

QED

0.62

SAscore

4.18

Similarity

0.3

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	162.14	???
Molecular Refractivity (MR)	34.006	???
Volume	139	???
Density	1.166	???
pKa	7.596	???
Check Acid	acid	???
nHA	4	???
nHD	3	???
nRot	1	???
nRing	1	???
MaxRing	6	???
nHet	5	???
fChar	0	???
nRig	7	???
Flexibility	0.143	???
Stereo Centers	3	???
TPSA	86.99	???
logS	0.267	???
logP	-1.418	???
Medicinal Chemistry
QED	0.44	???
SAscore	3.782	???
SCscore	2.748	???
Fsp³	0.833	???
NPscore	1.491	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Accepted	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	0 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	-0.107	???
MDCK Permeability	-4.1e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	0.873%	???
VD	0.413	???
BBB Penetration	---	???
Fu	93.511%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	-	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.868	???
T_1/2	0.034	???
Toxicity
hERG Blockers	---	???
H-HT	++	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	-	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	-	???
Environmental Toxicity
Bioconcentration Factors	-0.107	???
IGC₅₀	-1.026	???
LC₅₀FM	2.836	???
LC₅₀DM	8.872	???
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	0 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	-	???
HIV inhibitor	---	???