Pangu Molecule Optimizer: C11H12O6

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)CCC(=O)C1=CC=C[C@@H](O)[C@@H]1C(=O)O

Optimized 10

O=C(O)CCC(=O)C1=CC=C[C@@H](O)[C@@H]1C(=O)c1ccco1

C15H14O6

MolWeight

290.08

TPSA

104.81

logP

0.73

QED

0.77

SAscore

3.65

Similarity

0.63

O=C(O)CCC(=O)C1=CC=C[C@@H](O)[C@@H]1C(=O)OC(=O)C1CC1

C15H16O7

MolWeight

308.09

TPSA

117.97

logP

-0.25

QED

0.54

SAscore

3.82

Similarity

0.62

O=C(O)CCC(=O)C1=CC=C[C@@H](O)[C@@H]1C(=O)N1CCSCC1C(=O)O

C16H19NO7S

MolWeight

369.09

TPSA

132.21

logP

-0.81

QED

0.59

SAscore

4.01

Similarity

0.61

O=C(O)CCC(=O)C1=CC=C[C@@H](O)[C@H](C(=O)O)C(CCC(=O)O)=C1

C16H18O8

MolWeight

338.1

TPSA

149.2

logP

-0.45

QED

0.51

SAscore

3.88

Similarity

0.58

O=C(O)CCC(=O)C1=CC=C[C@@H](O)[C@@H]1C(=O)Oc1ccc(Br)c(O)c1

C17H15BrO7

MolWeight

410.0

TPSA

121.13

logP

1.56

QED

0.48

SAscore

3.71

Similarity

0.57

O=C(O)CCC(=O)C1=CC=C[C@@H](O)[C@@H]1c1ccc(C(=O)O)cc1

C17H16O6

MolWeight

316.09

TPSA

111.9

logP

1.23

QED

0.74

SAscore

3.33

Similarity

0.57

O=C(O)CCC(=O)C1=CC=C[C@@H](O)[C@@H]1C(=O)CCC1=CC=C(Cl)C1

C18H19ClO5

MolWeight

350.09

TPSA

91.67

logP

2.38

QED

0.7

SAscore

4.2

Similarity

0.56

O=C(O)CCC(=O)C1=CC=C[C@@H](O)[C@@H]1C(=O)OOC(O)C1=CC=C[CH]1

C17H17O8

MolWeight

349.09

TPSA

130.36

logP

-0.51

QED

0.33

SAscore

4.79

Similarity

0.56

O=C(O)CCC(=O)C1=CC=C[C@@H](O)[C@@H]1C1=CC=CC1

C15H16O4

MolWeight

260.1

TPSA

74.6

logP

1.61

QED

0.79

SAscore

4.08

Similarity

0.53

C14H14O4S

MolWeight

278.06

TPSA

74.6

logP

1.81

QED

0.86

SAscore

3.62

Similarity

0.53

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	240.21	???
Molecular Refractivity (MR)	56.232	???
Volume	206	???
Density	1.166	???
pKa	8.653	???
Check Acid	acid	???
nHA	4	???
nHD	3	???
nRot	5	???
nRing	1	???
MaxRing	6	???
nHet	6	???
fChar	0	???
nRig	9	???
Flexibility	0.556	???
Stereo Centers	2	???
TPSA	111.9	???
logS	-1.069	???
logP	-0.022	???
Medicinal Chemistry
QED	0.622	???
SAscore	3.633	???
SCscore	2.348	???
Fsp³	0.364	???
NPscore	1.164	???
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	0.332	???
MDCK Permeability	-2.6e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	17.337%	???
VD	0.368	???
BBB Penetration	--	???
Fu	80.989%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.946	???
T_1/2	0.26	???
Toxicity
hERG Blockers	---	???
H-HT	++	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	+	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	-	???
Environmental Toxicity
Bioconcentration Factors	-0.886	???
IGC₅₀	-0.102	???
LC₅₀FM	3.75	???
LC₅₀DM	9.591	???
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	1 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	3 alert(s)	???
Aquatic Toxicity Rule	1 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???