Pangu Molecule Optimizer: C26H36O12

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[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@H](OC(=O)/C(C)=C/CC/C(C)=C/CO)C[C@H]21

Optimized 10

$C/C(=C\C[C@@H]1OC(=O)[C](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H]1C)CC/C=C/c1ccccc1$

C25H33O9

MolWeight

477.53

TPSA

134.91

logP

1.45

QED

0.31

SAscore

4.65

Similarity

0.39

$CC(C)=C/C=C(\O)CCOC(=O)O[C@@H]1CC(=O)c2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc2O1$

C24H30O12

MolWeight

510.49

TPSA

181.44

logP

1.11

QED

0.19

SAscore

4.66

Similarity

0.38

C[CH]CCSC1=C(C)C(=O)C2=C[C@H](OC)/C=C/C(=O)O[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]21

C24H33O10S

MolWeight

513.59

TPSA

151.98

logP

0.39

QED

0.26

SAscore

5.89

Similarity

0.36

C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC(=O)[C@@H]1C(=O)O[C@@H]1CC(=O)c2ccccc2C1(C)C

C24H30O11

MolWeight

494.49

TPSA

169.05

logP

-0.59

QED

0.3

SAscore

4.79

Similarity

0.35

C=C[C@H]1[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](OC)[C@H]2O)OC=CC(=O)[C@@H]1OC(=O)/C(C)=C/Cc1nc(C)cs1

C24H31NO9S

MolWeight

509.58

TPSA

133.64

logP

1.59

QED

0.3

SAscore

5.18

Similarity

0.35

$C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC[C@@H]2C(=O)O/C(=C(\C)CCCn3cccc3)C=C21$

C26H33NO8

MolWeight

487.55

TPSA

130.61

logP

1.55

QED

0.32

SAscore

5.22

Similarity

0.32

$C=C/C=C(\C)C(=O)N1C[CH][C@H](OC(=O)C2=CC=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(=C)C2)C1$

C26H32NO9

MolWeight

502.54

TPSA

145.99

logP

0.22

QED

0.22

SAscore

5.37

Similarity

0.32

O=C1c2cc(OCCC(F)(F)F)cc(O)c2OC1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

C17H19F3O10

MolWeight

440.32

TPSA

155.14

logP

-0.56

QED

0.39

SAscore

4.41

Similarity

0.3

$C#CC1(C)C(=O)O[C@H](O[C@H]2[CH][C@@H](O)[C@H](O)[C@H](CO)O2)[C@H]1C(=O)OC/C=C(\C)CCCC(=O)C(C)C$

C25H35O10

MolWeight

495.55

TPSA

148.82

logP

0.67

QED

0.21

SAscore

5.29

Similarity

0.3

CC(C)(CCC=C(O)c1ccccc1)OC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)CCO1

C26H34O10

MolWeight

506.55

TPSA

155.14

logP

1.69

QED

0.31

SAscore

4.65

Similarity

0.29

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	540.56	???
Molecular Refractivity (MR)	129.408	???
Volume	479	???
Density	1.129	???
pKa	5.039	???
Check Acid	base	???
nHA	12	???
nHD	5	???
nRot	10	???
nRing	3	???
MaxRing	10	???
nHet	12	???
fChar	0	???
nRig	22	???
Flexibility	0.455	???
Stereo Centers	9	???
TPSA	181.44	???
logS	-2.046	???
logP	-0.057	???
Medicinal Chemistry
QED	0.142	???
SAscore	5.244	???
SCscore	1.812	???
Fsp³	0.615	???
NPscore	3.206	???
Lipinski Rule	Rejected	???
Pfizer Rule	Accepted	???
GSK Rule	Rejected	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	2 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	-0.082	???
MDCK Permeability	-4.2e-05	???
Pgp-inhibitor	--	???
Pgp-substrate	+++	???
HIA	---	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	33.172%	???
VD	0.679	???
BBB Penetration	---	???
Fu	17.469%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	++	???
CYP3A4 substrate	---	???
Excretion
CL	1.101	???
T_1/2	0.48	???
Toxicity
hERG Blockers	+++	???
H-HT	--	???
DILI	---	???
AMES Toxicity	+++	???
FDAMDD	---	???
Skin Sensitization	--	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	-0.001	???
IGC₅₀	1.276	???
LC₅₀FM	4.949	???
LC₅₀DM	5.571	???
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	2 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	3 alert(s)	???
Aquatic Toxicity Rule	2 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???