Pangu Molecule Optimizer: C6H12O5

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.

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

Optimized 10

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

C10H20O4

MolWeight

204.14

TPSA

69.92

logP

0.57

QED

0.52

SAscore

4.21

Similarity

0.54

C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1c1ccccc1

C13H18O5

MolWeight

254.12

TPSA

90.15

logP

0.19

QED

0.55

SAscore

3.67

Similarity

0.51

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

C11H20O6

MolWeight

248.13

TPSA

99.38

logP

-0.62

QED

0.49

SAscore

4.09

Similarity

0.49

Cc1ccc([C@@H]2[C@H](C)O[C@H](O)[C@@H](O)[C@@H]2O)cc1

C13H18O4

MolWeight

238.12

TPSA

69.92

logP

0.96

QED

0.67

SAscore

3.56

Similarity

0.42

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

C13H24O9

MolWeight

324.14

TPSA

149.07

logP

-1.94

QED

0.32

SAscore

4.64

Similarity

0.41

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

C12H18O7

MolWeight

274.11

TPSA

108.61

logP

-0.62

QED

0.53

SAscore

4.96

Similarity

0.4

C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1OC[C@H]1C=C[C@@H](C)O1

C12H20O6

MolWeight

260.13

TPSA

88.38

logP

-0.39

QED

0.57

SAscore

4.75

Similarity

0.4

CC1C=C(F)[C@H](CO[C@H]2[C@H](C)O[C@H](O)[C@H](O)[C@@H]2O)O[C@@H]1O

C13H21FO7

MolWeight

308.13

TPSA

108.61

logP

-0.55

QED

0.53

SAscore

5.06

Similarity

0.4

C12H20O6

MolWeight

260.13

TPSA

88.38

logP

-0.34

QED

0.57

SAscore

4.75

Similarity

0.4

C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1OCc1ccccc1

C13H18O5

MolWeight

254.12

TPSA

79.15

logP

0.33

QED

0.71

SAscore

3.35

Similarity

0.39

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	164.16	???
Molecular Refractivity (MR)	34.574	???
Volume	143	???
Density	1.148	???
pKa	7.824	???
Check Acid	base	???
nHA	5	???
nHD	4	???
nRot	0	???
nRing	1	???
MaxRing	6	???
nHet	5	???
fChar	0	???
nRig	6	???
Flexibility	0.0	???
Stereo Centers	5	???
TPSA	90.15	???
logS	0.291	???
logP	-2.194	???
Medicinal Chemistry
QED	0.326	???
SAscore	3.717	???
SCscore	1.632	???
Fsp³	1.0	???
NPscore	2.617	???
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	-0.514	???
MDCK Permeability	-4.6e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	--	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	21.155%	???
VD	0.724	???
BBB Penetration	---	???
Fu	93.619%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	-	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.834	???
T_1/2	0.005	???
Toxicity
hERG Blockers	---	???
H-HT	++	???
DILI	+	???
AMES Toxicity	+++	???
FDAMDD	---	???
Skin Sensitization	+	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	--	???
Environmental Toxicity
Bioconcentration Factors	-0.12	???
IGC₅₀	-0.303	???
LC₅₀FM	2.684	???
LC₅₀DM	8.784	???
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	---	???