Pangu Molecule Optimizer: C6H10O7

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

Optimized 10

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

C6H9FO7

MolWeight

212.03

TPSA

116.45

logP

-2.14

QED

0.41

SAscore

4.26

Similarity

0.64

C[C@H]1C[C@H](O[C@H]2[C@@H](C(=O)O)O[C@H](O)[C@H](O)[C@H]2O)C1

C11H18O7

MolWeight

262.11

TPSA

116.45

logP

-1.28

QED

0.5

SAscore

4.01

Similarity

0.51

CC1(C)[C@H](O)C[C@H]1OO[C@H]1[C@@H](C(=O)O)O[C@H](O)[C@H](O)[C@H]1O

C12H20O9

MolWeight

308.11

TPSA

145.91

logP

-1.76

QED

0.29

SAscore

4.75

Similarity

0.49

CC1=CC(=C[C@H]2[C@@H](C(=O)O)O[C@H](O)[C@H](O)[C@H]2O)C1C

C13H18O6

MolWeight

270.11

TPSA

107.22

logP

-0.42

QED

0.55

SAscore

4.92

Similarity

0.48

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

C12H13FO6

MolWeight

272.07

TPSA

107.22

logP

-0.6

QED

0.55

SAscore

4.85

Similarity

0.47

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

C12H20O10

MolWeight

324.11

TPSA

166.14

logP

-2.02

QED

0.18

SAscore

4.87

Similarity

0.46

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

C14H20O6

MolWeight

284.13

TPSA

107.22

logP

0.17

QED

0.54

SAscore

4.49

Similarity

0.46

CC1[C@@H](O)O[CH]C1(O)OO[C@H]1[C@@H](C(=O)O)O[C@H](O)[C@@H]1O

C10H15O10

MolWeight

295.07

TPSA

155.14

logP

-2.16

QED

0.21

SAscore

5.41

Similarity

0.43

O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1C=Cc1ccccc1Cl

C14H15ClO6

MolWeight

314.06

TPSA

107.22

logP

0.25

QED

0.65

SAscore

3.93

Similarity

0.43

O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1OOC(O)c1ccc(Cl)c(Cl)c1

C13H14Cl2O9

MolWeight

384.0

TPSA

145.91

logP

-0.31

QED

0.26

SAscore

4.36

Similarity

0.41

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	194.14	???
Molecular Refractivity (MR)	36.536	???
Volume	153	???
Density	1.269	???
pKa	7.224	???
Check Acid	acid	???
nHA	6	???
nHD	5	???
nRot	1	???
nRing	1	???
MaxRing	6	???
nHet	7	???
fChar	0	???
nRig	7	???
Flexibility	0.143	???
Stereo Centers	5	???
TPSA	127.45	???
logS	0.234	???
logP	-3.129	???
Medicinal Chemistry
QED	0.298	???
SAscore	3.702	???
SCscore	1.355	???
Fsp³	0.833	???
NPscore	2.023	???
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	-0.588	???
MDCK Permeability	-4.9e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	---	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	12.167%	???
VD	0.442	???
BBB Penetration	---	???
Fu	85.187%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.653	???
T_1/2	0.009	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	++	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	-	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	-	???
Environmental Toxicity
Bioconcentration Factors	-0.255	???
IGC₅₀	-0.979	???
LC₅₀FM	2.998	???
LC₅₀DM	8.419	???
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	0 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	--	???
HIV inhibitor	---	???