Pangu Molecule Optimizer: C12H22O35S8

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.

O=S(=O)(O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OS(=O)(=O)O)[C@](COS(=O)(=O)O)(OS(=O)(=O)O)O[C@@H]2COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O

Optimized 10

$N=C(O)CC/C=C\C[C@H]1O[C@@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1Oc1ccccc1COS(=O)(=O)O$

C18H25NO15S3

MolWeight

591.59

TPSA

253.34

logP

0.79

QED

0.08

SAscore

4.53

Similarity

0.29

O=S(=O)(O)OC[C@@H]1O[C@H](COS(=O)(=O)c2sccc2-c2nn[nH]n2)[C@H](OS(=O)(=O)O)[C@H]1Oc1ccco1

C15H16N4O14S4

MolWeight

604.58

TPSA

256.63

logP

-0.55

QED

0.17

SAscore

4.73

Similarity

0.26

O=C1CC2CC([C@H]3O[C@H]([C@H](O)c4ccc(O)c(O)c4)[C@@H](OS(=O)(=O)O)[C@@]3(COS(=O)(=O)O)OS(=O)(=O)O)CC2C1

C20H26O17S3

MolWeight

634.61

TPSA

277.79

logP

-0.53

QED

0.14

SAscore

5.28

Similarity

0.26

COc1ccc2c(c1O[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H]1OC=O)O[C@@H]2CC(=O)O[C@H]1C[C@H]2CCC[C@@H]12

C23H28O16S2

MolWeight

624.59

TPSA

216.72

logP

0.9

QED

0.18

SAscore

5.07

Similarity

0.26

O=P(O)(O)C[C@H]1[C@H](O[C@H]2OC(COCCO)(S(=O)(=O)O)C(O)(c3ccccc3)C2OP(=O)(O)O)[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H]1OC1CC1

C22H34O21P2S2

MolWeight

760.58

TPSA

339.87

logP

-2.41

QED

0.05

SAscore

5.65

Similarity

0.25

O=S(=O)(O)OCC1COC(COS(=O)(=O)O)C(OC(O)O)C(Oc2ccccc2Br)=C1OS(=O)(=O)O

C15H19BrO17S3

MolWeight

647.41

TPSA

258.95

logP

-0.83

QED

0.14

SAscore

4.68

Similarity

0.25

O=S(=O)(O)OCC(O)CO[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](Oc2ccccc2Br)[C@H]1O

C15H21BrO14S2

MolWeight

569.36

TPSA

215.58

logP

-1.34

QED

0.2

SAscore

4.33

Similarity

0.24

O=C(O)C#Cc1cc(O[C@@H]2[C@@H](O)C(CO)(OS(=O)(=O)O)[C@@H]2O[C@H]2O[C@@H](CC(=O)O)[C@@H](CO)[C@H]2O)c(S(=O)(=O)O)s1

C19H22O18S3

MolWeight

634.57

TPSA

301.18

logP

-3.34

QED

0.09

SAscore

5.59

Similarity

0.23

O=[SH](=O)CC1=C2C(OS(=O)(=O)O)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)OC2[C@H](O)[C@@H](OC2CCCC2)C1OS(=O)(=O)O

C19H28O18S3

MolWeight

640.62

TPSA

279.18

logP

-3.37

QED

0.09

SAscore

5.65

Similarity

0.23

CO[CH][C@@H](OC(C)=O)[C@](COS(=O)(=O)O)(O[C@@H]1O[C@H](COC(=O)C[C@H](O)C(=O)O)[C@@H](OS(=O)(=O)OC(C)=O)[C@H]1O)C(C)(C)C

C22H35O20S2

MolWeight

683.64

TPSA

291.32

logP

-2.0

QED

0.1

SAscore

5.47

Similarity

0.21

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	982.81	???
Molecular Refractivity (MR)	151.96	???
Volume	633	???
Density	1.553	???
pKa	5.498	???
Check Acid	acid	???
nHA	27	???
nHD	8	???
nRot	21	???
nRing	2	???
MaxRing	6	???
nHet	43	???
fChar	0	???
nRig	27	???
Flexibility	0.778	???
Stereo Centers	9	???
TPSA	536.49	???
logS	-1.309	???
logP	-6.779	???
Medicinal Chemistry
QED	0.05	???
SAscore	5.679	???
SCscore	2.975	???
Fsp³	1.0	???
NPscore	0.959	???
Lipinski Rule	Rejected	???
Pfizer Rule	Accepted	???
GSK Rule	Rejected	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	1 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	-0.708	???
MDCK Permeability	-2.2e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	+	???
HIA	---	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	37.618%	???
VD	0.407	???
BBB Penetration	---	???
Fu	0.071%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	--	???
CYP3A4 substrate	---	???
Excretion
CL	2.335	???
T_1/2	0.0	???
Toxicity
hERG Blockers	+++	???
H-HT	--	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	---	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	-0.373	???
IGC₅₀	1.271	???
LC₅₀FM	4.833	???
LC₅₀DM	2.575	???
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	2 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	1 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	++	???
HIV inhibitor	--	???