Pangu Molecule Optimizer: C5H12O9P2

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

Optimized 10

C5H11O6P

MolWeight

198.03

TPSA

96.22

logP

-1.5

QED

0.48

SAscore

5.02

Similarity

0.71

C[C@@]1(CO)OP(=O)(O)OP(=O)(O)OC[C@@H](O)C[C@@H]1Cl

C7H15ClO9P2

MolWeight

339.99

TPSA

142.75

logP

-0.99

QED

0.39

SAscore

5.88

Similarity

0.7

C[C@]1(CO)C=C[C@@H](O)COP(=O)(O)OP(=O)(O)O1

C7H14O9P2

MolWeight

304.01

TPSA

142.75

logP

-1.91

QED

0.39

SAscore

5.79

Similarity

0.63

C[C@@]1(CO)OP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@](C)(CO)OCS1

C9H20O11P2S

MolWeight

398.02

TPSA

172.21

logP

-0.76

QED

0.39

SAscore

6.16

Similarity

0.63

C4H10O8P2

MolWeight

247.99

TPSA

122.52

logP

-1.43

QED

0.55

SAscore

5.29

Similarity

0.6

C[C@]1(CO)OCC[C@H](O)COP(=O)(O)OP(=O)(O)O1

C7H16O10P2

MolWeight

322.02

TPSA

151.98

logP

-1.76

QED

0.47

SAscore

5.6

Similarity

0.6

C[C@@]1(CO)OP(=O)(O)OP(=O)(O)OCC2=CC=CC21

C9H14O8P2

MolWeight

312.02

TPSA

122.52

logP

-0.48

QED

0.62

SAscore

5.9

Similarity

0.56

C[C@]1(CO)OP(=O)(O)O[C@H](O)COP(=O)(O)OP(=O)(O)O1

C5H13O13P3

MolWeight

373.96

TPSA

198.51

logP

-1.51

QED

0.37

SAscore

6.25

Similarity

0.56

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

C10H21O14P3

MolWeight

458.01

TPSA

207.74

logP

-0.57

QED

0.34

SAscore

6.06

Similarity

0.56

C[C@@]1(CO)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2CC[C@@H]1O2

C8H17O12P3

MolWeight

397.99

TPSA

178.28

logP

0.14

QED

0.45

SAscore

6.73

Similarity

0.55

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	278.09	???
Molecular Refractivity (MR)	49.27	???
Volume	203	???
Density	1.37	???
pKa	7.292	???
Check Acid	acid	???
nHA	7	???
nHD	4	???
nRot	1	???
nRing	1	???
MaxRing	8	???
nHet	11	???
fChar	0	???
nRig	10	???
Flexibility	0.1	???
Stereo Centers	4	???
TPSA	142.75	???
logS	-0.507	???
logP	-0.638	???
Medicinal Chemistry
QED	0.46	???
SAscore	5.33	???
SCscore	3.052	???
Fsp³	1.0	???
NPscore	1.542	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	0 alert(s)	???
BMS Rule	1 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.302	???
MDCK Permeability	-3.0e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	---	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	36.654%	???
VD	0.372	???
BBB Penetration	---	???
Fu	80.669%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.58	???
T_1/2	0.92	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	-	???
AMES Toxicity	---	???
FDAMDD	+	???
Skin Sensitization	++	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	-	???
Environmental Toxicity
Bioconcentration Factors	0.293	???
IGC₅₀	0.645	???
LC₅₀FM	4.004	???
LC₅₀DM	8.629	???
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	0 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	2 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???