Pangu Molecule Optimizer: C26H30O13

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.

COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=C[C@@H](OC(=O)C=Cc3ccc(O)cc3)[C@H]12

Optimized 10

CCOC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C(OC(=O)C=Cc2ccc(C)cc2)C=C1

C24H28O10

MolWeight

476.48

TPSA

151.98

logP

0.12

QED

0.3

SAscore

4.44

Similarity

0.47

CNC(=O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H]1C[C@H](OC(=O)c2ccc(O)cc2)C(CO)=CC1=O

C23H29NO12

MolWeight

511.48

TPSA

212.31

logP

-2.64

QED

0.18

SAscore

4.73

Similarity

0.47

COC(=O)[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](c2ccc(-c3ccccc3)cc2)[C@@H]1O

C25H30O11

MolWeight

506.5

TPSA

175.37

logP

-1.13

QED

0.26

SAscore

4.3

Similarity

0.41

CC=C[C@@H]1[C@H](OC(=O)CC)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C#N)[C@@H]2c3ccccc3O[C@@H]12

C26H31NO9

MolWeight

501.53

TPSA

158.7

logP

0.69

QED

0.32

SAscore

5.09

Similarity

0.38

C=CC1=COC=NC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(CO)=C(C(=O)O[C@@H]2[CH]C=CC(O)=C2)N1

C23H27N2O11

MolWeight

507.47

TPSA

199.76

logP

-1.31

QED

0.2

SAscore

6.24

Similarity

0.37

COC(=O)c1ccc2c(c1)[C@H](OC(=O)C(F)(F)[C@@H]1C(CO)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)C(CO)=C2

C21H24F2O10

MolWeight

474.41

TPSA

173.98

logP

-1.24

QED

0.27

SAscore

4.81

Similarity

0.36

CCC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C(O)=NC2C[C@H]2C=CC=C(C)O)C1

C23H33NO10

MolWeight

483.51

TPSA

178.5

logP

0.39

QED

0.12

SAscore

5.54

Similarity

0.36

C#CC1=C2C(NC(=O)c3ccccc3F)=C(C=C)[C@H]2[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1

C25H24FNO8

MolWeight

485.46

TPSA

137.71

logP

0.24

QED

0.36

SAscore

4.93

Similarity

0.35

CCc1ccc2c(c1)O[C@H](O[C@H]1OC(CO)C(O)C(O)C1O)[C@@H](OC(C)C)[C@@H]2C

C21H32O8

MolWeight

412.48

TPSA

117.84

logP

0.68

QED

0.54

SAscore

4.4

Similarity

0.35

COc1coc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(C(=O)O[C@H]3CCc4ccccc4C3=O)nc1-2

C25H25NO11

MolWeight

515.47

TPSA

178.01

logP

0.32

QED

0.33

SAscore

4.57

Similarity

0.33

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	550.51	???
Molecular Refractivity (MR)	128.994	???
Volume	464	???
Density	1.186	???
pKa	5.346	???
Check Acid	base	???
nHA	13	???
nHD	6	???
nRot	8	???
nRing	4	???
MaxRing	9	???
nHet	13	???
fChar	0	???
nRig	25	???
Flexibility	0.32	???
Stereo Centers	9	???
TPSA	201.67	???
logS	-1.334	???
logP	-1.288	???
Medicinal Chemistry
QED	0.127	???
SAscore	4.85	???
SCscore	1.934	???
Fsp³	0.462	???
NPscore	2.319	???
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	-0.438	???
MDCK Permeability	-4.8e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	--	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	59.463%	???
VD	0.55	???
BBB Penetration	---	???
Fu	23.460%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	++	???
CYP3A4 substrate	--	???
Excretion
CL	1.167	???
T_1/2	0.283	???
Toxicity
hERG Blockers	++	???
H-HT	--	???
DILI	+++	???
AMES Toxicity	+++	???
FDAMDD	---	???
Skin Sensitization	--	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	-0.195	???
IGC₅₀	1.276	???
LC₅₀FM	4.779	???
LC₅₀DM	5.768	???
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	1 alert(s)	???
Skin Sensitization Rule	6 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	---	???