Pangu Molecule Optimizer: C18H32O15

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

Optimized 10

C[C@@H]1O[C@@H](O[C@@H]2c3cc(F)ccc3O[C@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C=O)[C@@H](O)[C@H](O)[C@@H]1C

C21H29FO11

MolWeight

476.17

TPSA

175.37

logP

-0.63

QED

0.23

SAscore

4.99

Similarity

0.48

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

C14H26O9

MolWeight

338.16

TPSA

156.91

logP

-2.09

QED

0.27

SAscore

4.84

Similarity

0.45

C[C@@H]1O[C@@H](O[C@@H]2c3cc(Br)ccc3[C@@H](O)C[C@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1C

C23H35BrO11

MolWeight

566.14

TPSA

189.53

logP

-0.26

QED

0.18

SAscore

5.12

Similarity

0.4

C[C@@H]1O[C@@H](O[C@@H]([C@H](O)C(O)O)[C@H](O)c2ccc(CO)cc2)[C@@H](O)[C@H](O)[C@@H]1O

C17H26O10

MolWeight

390.15

TPSA

180.3

logP

-1.73

QED

0.22

SAscore

4.35

Similarity

0.38

C[C@@H]1O[C@@H](O[CH][C@@H](Oc2ccccc2)O[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C=O)[C@@H](O)[C@H](O)[C@@H]1C

C21H31O11

MolWeight

459.19

TPSA

175.37

logP

-0.51

QED

0.16

SAscore

5.05

Similarity

0.38

C#CC(F)=CC=C[C@@H](O)[C@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H]1O)[C@H](O)CO

C15H21FO7

MolWeight

332.13

TPSA

119.61

logP

-0.94

QED

0.29

SAscore

5.03

Similarity

0.37

C[C@@H]1O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C=O)[C@@H](O)c2ccccc21

C16H22O8

MolWeight

342.13

TPSA

136.68

logP

-1.06

QED

0.39

SAscore

4.51

Similarity

0.37

C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(F)F)O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21

C17H22F2O8

MolWeight

392.13

TPSA

117.84

logP

0.7

QED

0.56

SAscore

4.57

Similarity

0.36

C[C@@H]1O[C@@H](O[C@H]2[C@H]([C@H](O)CO)O[C@@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)c2ccccc21

C18H26O9

MolWeight

386.16

TPSA

149.07

logP

-1.31

QED

0.35

SAscore

4.56

Similarity

0.36

C[C@@H]1O[C@@H](O[C@@H]2[CH][C@@H](O)[C@@H](O)[C@H](CO)O[C@H]2[C@H](O)CO)[C@@H](O)C=C1F

C15H24FO9

MolWeight

367.14

TPSA

149.07

logP

-1.98

QED

0.31

SAscore

5.37

Similarity

0.33

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	488.44	???
Molecular Refractivity (MR)	101.032	???
Volume	409	???
Density	1.194	???
pKa	5.289	???
Check Acid	base	???
nHA	15	???
nHD	10	???
nRot	10	???
nRing	2	???
MaxRing	6	???
nHet	15	???
fChar	0	???
nRig	13	???
Flexibility	0.769	???
Stereo Centers	14	???
TPSA	256.29	???
logS	-0.939	???
logP	-6.703	???
Medicinal Chemistry
QED	0.128	???
SAscore	5.021	???
SCscore	3.101	???
Fsp³	0.944	???
NPscore	2.448	???
Lipinski Rule	Rejected	???
Pfizer Rule	Accepted	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	2 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	-0.492	???
MDCK Permeability	-6.5e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	---	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	30.315%	???
VD	0.255	???
BBB Penetration	---	???
Fu	26.019%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	--	???
Excretion
CL	0.651	???
T_1/2	0.117	???
Toxicity
hERG Blockers	--	???
H-HT	---	???
DILI	--	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	--	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	-0.392	???
IGC₅₀	0.883	???
LC₅₀FM	3.741	???
LC₅₀DM	5.277	???
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	3 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	1 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???