Pangu Molecule Optimizer: C16H26O9

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.

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

Optimized 10

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

C18H30O8

MolWeight

374.43

TPSA

136.68

logP

-1.4

QED

0.41

SAscore

4.85

Similarity

0.49

CC1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C2=CC(=O)C=C2[C@]2(C)C(=O)OC[C@@H]2C1O

C18H22O9

MolWeight

382.37

TPSA

142.75

logP

-1.81

QED

0.41

SAscore

5.12

Similarity

0.44

$C/C(=C\C(CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)[C@@H](O)C[C@H]1COC(=O)C1C$

C17H28O9

MolWeight

376.4

TPSA

145.91

logP

-1.69

QED

0.25

SAscore

5.02

Similarity

0.44

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

C13H24O8S

MolWeight

340.39

TPSA

133.52

logP

-1.99

QED

0.46

SAscore

4.64

Similarity

0.41

CC1C(=O)OC[C@@H]2[C@@H]1C[C@@H](O)[C@]2(C)O[C@@H]1CCCN(S(C)(=O)=O)CC1

C17H29NO6S

MolWeight

375.49

TPSA

93.14

logP

0.77

QED

0.73

SAscore

4.47

Similarity

0.39

CC1C[CH][C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)c1ccc(O)c(F)c1

C19H26FO7

MolWeight

385.41

TPSA

119.61

logP

0.22

QED

0.5

SAscore

4.66

Similarity

0.39

CC1[C@H](O)C[C@@H]2OCC[C@H]2[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1Oc1ccccc1

C21H30O7

MolWeight

394.46

TPSA

97.61

logP

1.09

QED

0.69

SAscore

4.66

Similarity

0.36

Cc1csc(C(=O)O[C@@H]2C(=O)N(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2C)c1

C16H21NO9S

MolWeight

403.41

TPSA

145.99

logP

-1.46

QED

0.34

SAscore

4.63

Similarity

0.36

CC1COC(=O)C1(C)[C@@H](O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1c1ccccc1

C20H28O8

MolWeight

396.44

TPSA

125.68

logP

-0.21

QED

0.49

SAscore

4.63

Similarity

0.36

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

C17H30O9

MolWeight

378.42

TPSA

134.91

logP

-1.06

QED

0.41

SAscore

4.59

Similarity

0.36

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	362.38	???
Molecular Refractivity (MR)	80.984	???
Volume	315	???
Density	1.15	???
pKa	7.03	???
Check Acid	base	???
nHA	9	???
nHD	5	???
nRot	3	???
nRing	3	???
MaxRing	9	???
nHet	9	???
fChar	0	???
nRig	17	???
Flexibility	0.176	???
Stereo Centers	10	???
TPSA	145.91	???
logS	-0.572	???
logP	-2.248	???
Medicinal Chemistry
QED	0.351	???
SAscore	4.864	???
SCscore	2.582	???
Fsp³	0.938	???
NPscore	2.742	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.097	???
MDCK Permeability	-3.4e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	--	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	4.659%	???
VD	0.631	???
BBB Penetration	---	???
Fu	33.924%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	--	???
Excretion
CL	0.478	???
T_1/2	0.797	???
Toxicity
hERG Blockers	--	???
H-HT	--	???
DILI	+++	???
AMES Toxicity	+	???
FDAMDD	++	???
Skin Sensitization	-	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	-0.345	???
IGC₅₀	0.866	???
LC₅₀FM	4.042	???
LC₅₀DM	7.155	???
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	---	???