Pangu Molecule Optimizer: C6H12O6

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

Optimized 10

C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C1(C)Cl

C10H19ClO6

MolWeight

270.09

TPSA

121.38

logP

-0.84

QED

0.28

SAscore

4.51

Similarity

0.57

C[C@@H]1C[C@@H]1OOC1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O

C11H20O8

MolWeight

280.12

TPSA

139.84

logP

-1.51

QED

0.18

SAscore

4.51

Similarity

0.55

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

C9H16O6

MolWeight

220.09

TPSA

110.38

logP

-1.81

QED

0.36

SAscore

4.71

Similarity

0.53

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

C13H25FO7

MolWeight

312.16

TPSA

141.61

logP

-1.09

QED

0.26

SAscore

4.96

Similarity

0.52

O[C@H]1[C@H](O)C(C=CC2=C(Cl)C=C2)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O

C13H17ClO6

MolWeight

304.07

TPSA

121.38

logP

-0.9

QED

0.34

SAscore

4.77

Similarity

0.51

O[C@H]1[C@H](O)C(C=C2C=CC(F)=C2)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O

C13H17FO6

MolWeight

288.1

TPSA

121.38

logP

-0.66

QED

0.31

SAscore

4.58

Similarity

0.51

C[C@H]1[CH]C(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O

C12H21O8

MolWeight

293.12

TPSA

150.84

logP

-2.92

QED

0.27

SAscore

4.85

Similarity

0.49

O[C@@H]1[C@H]2O[CH][C@@H]2[C@@H](O)[C@H](O)[C@H]1O

C7H11O5

MolWeight

175.06

TPSA

90.15

logP

-1.39

QED

0.33

SAscore

4.86

Similarity

0.48

Oc1ccc([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)cc1

C12H16O6

MolWeight

256.09

TPSA

121.38

logP

-1.63

QED

0.36

SAscore

3.59

Similarity

0.47

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

C14H26O8

MolWeight

322.16

TPSA

150.84

logP

-2.05

QED

0.29

SAscore

4.65

Similarity

0.45

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	180.16	???
Molecular Refractivity (MR)	36.041	???
Volume	151	???
Density	1.193	???
pKa	7.292	???
Check Acid	base	???
nHA	6	???
nHD	6	???
nRot	0	???
nRing	1	???
MaxRing	6	???
nHet	6	???
fChar	0	???
nRig	6	???
Flexibility	0.0	???
Stereo Centers	0	???
TPSA	121.38	???
logS	-1.334	???
logP	-3.835	???
Medicinal Chemistry
QED	0.227	???
SAscore	1.714	???
SCscore	1.679	???
Fsp³	1.0	???
NPscore	0.677	???
Lipinski Rule	Rejected	???
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	-0.292	???
MDCK Permeability	-4.8e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	-	???
HIA	---	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	32.995%	???
VD	0.556	???
BBB Penetration	---	???
Fu	65.210%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.464	???
T_1/2	0.002	???
Toxicity
hERG Blockers	---	???
H-HT	++	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	-	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	++	???
Environmental Toxicity
Bioconcentration Factors	0.451	???
IGC₅₀	-1.805	???
LC₅₀FM	2.3	???
LC₅₀DM	6.622	???
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	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	--	???
HIV inhibitor	---	???