Pangu Molecule Optimizer: C16H24O9

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]1CC[C@]2(O)C(C=O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12

Optimized 10

C16H26O9

MolWeight

362.38

TPSA

149.07

logP

-2.19

QED

0.33

SAscore

4.91

Similarity

0.77

CC1CC[C@@H]2C(O)=CO[C@]2(O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1C

C17H28O9

MolWeight

376.4

TPSA

149.07

logP

-1.03

QED

0.36

SAscore

5.0

Similarity

0.52

CC(C)=CC[C@]1(O)C(C=O)=C[C@@H]2[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H]21

C20H30O8

MolWeight

398.45

TPSA

136.68

logP

-0.58

QED

0.3

SAscore

5.04

Similarity

0.52

CC1CCC2(O)C=C(C=O)C(OC3OC(CO)C(O)C(O)C3O)=C12

C16H22O8

MolWeight

342.34

TPSA

136.68

logP

-1.64

QED

0.38

SAscore

4.95

Similarity

0.51

COC1CC[C@@]2(C)C[C@@]1(OC1OC(CO)C(O)C(O)C1O)OC=C2CO

C17H28O9

MolWeight

376.4

TPSA

138.07

logP

-1.39

QED

0.39

SAscore

5.79

Similarity

0.42

CC1=CCC[C@@](C)(O)C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)=C(CO)[C@H]1C

C18H30O8

MolWeight

374.43

TPSA

139.84

logP

-0.82

QED

0.35

SAscore

4.82

Similarity

0.41

CNC(=O)[C@H]1CC2=CC=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@](O)(CO1)C2

C17H25NO9

MolWeight

387.39

TPSA

157.94

logP

-2.72

QED

0.3

SAscore

5.73

Similarity

0.39

CC(C)C(O)[C@](C=O)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccs1

C16H24O8S

MolWeight

376.43

TPSA

136.68

logP

-1.02

QED

0.38

SAscore

4.65

Similarity

0.36

CC1N=C(C(=O)O)c2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c21

C16H19NO10

MolWeight

385.33

TPSA

189.5

logP

-1.77

QED

0.29

SAscore

4.49

Similarity

0.35

COC(=O)[CH]CC[C@@]1(O)C[C@@H](O[C@@H]2OCC[C@H](O)[C@@H](O)[C@@H]2O)OC=C1CO

C17H27O10

MolWeight

391.39

TPSA

155.14

logP

-1.66

QED

0.32

SAscore

5.2

Similarity

0.33

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	360.36	???
Molecular Refractivity (MR)	80.71	???
Volume	309	???
Density	1.166	???
pKa	6.359	???
Check Acid	base	???
nHA	9	???
nHD	5	???
nRot	4	???
nRing	3	???
MaxRing	9	???
nHet	9	???
fChar	0	???
nRig	17	???
Flexibility	0.235	???
Stereo Centers	9	???
TPSA	145.91	???
logS	-0.533	???
logP	-1.981	???
Medicinal Chemistry
QED	0.36	???
SAscore	4.945	???
SCscore	1.399	???
Fsp³	0.812	???
NPscore	3.113	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	2 alert(s)	???
BMS Rule	1 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	-0.079	???
MDCK Permeability	-3.0e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	-	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	37.657%	???
VD	0.614	???
BBB Penetration	-	???
Fu	54.752%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.425	???
T_1/2	0.72	???
Toxicity
hERG Blockers	+	???
H-HT	--	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	-	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	-0.474	???
IGC₅₀	1.111	???
LC₅₀FM	4.271	???
LC₅₀DM	7.631	???
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	1 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	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???