Pangu Molecule Optimizer: C26H57NO6P+

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.

CCCCCCCCCCCCCCCCCCOC[C@@H](O)CO[P@](=O)(O)OCC[N+](C)(C)C

Optimized 10

CCCCCCCCCCCCCCCCCOC[C@@H](O)CO[P@](=O)(O)OCC[N+](C)(C)C

C25H55NO6P+

MolWeight

496.38

TPSA

85.22

logP

5.38

QED

0.09

SAscore

3.44

Similarity

0.97

C23H46O3

MolWeight

370.34

TPSA

38.69

logP

7.19

QED

0.24

SAscore

2.68

Similarity

0.6

CCCCCCCCCCCCCCCCCCOC[C@@H](O)CO[P]1(=O)(O)NCCO1

C23H49NO6P

MolWeight

466.33

TPSA

97.25

logP

5.04

QED

0.14

SAscore

3.8

Similarity

0.6

CCCCCCCCCCCCCCCCCOC[C@@H](O)CO[P]1(=O)(O)OCCO1

C22H46O7P

MolWeight

453.3

TPSA

94.45

logP

5.28

QED

0.17

SAscore

3.72

Similarity

0.57

CCCCCCCCCCCCCCCCCOC[C@@H](O)C1OP(=O)(O)O1

C20H41O6P

MolWeight

408.26

TPSA

85.22

logP

5.59

QED

0.21

SAscore

3.27

Similarity

0.54

CCCCCCCCCCCCCCCCCOC[C@@H](O)CN1C(=O)CNC1=O

C23H44N2O4

MolWeight

412.33

TPSA

78.87

logP

5.27

QED

0.22

SAscore

2.89

Similarity

0.53

CCCCCCCCCCCCCCCCCCOC[C@@H](O)C1OCC[P@@](=O)(O)O1

C23H47O6P

MolWeight

450.31

TPSA

85.22

logP

5.98

QED

0.17

SAscore

4.0

Similarity

0.53

CCCCCCCCCCCCCCCCCOC[C@@H](O)C1O[P@](=O)(O)OCCN1C

C23H48NO6P

MolWeight

465.32

TPSA

88.46

logP

5.23

QED

0.19

SAscore

3.97

Similarity

0.5

C23H47NO3

MolWeight

385.36

TPSA

41.93

logP

5.94

QED

0.31

SAscore

2.63

Similarity

0.5

C19H38N4O2

MolWeight

354.3

TPSA

83.92

logP

5.69

QED

0.37

SAscore

2.96

Similarity

0.49

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	510.72	???
Molecular Refractivity (MR)	141.0	???
Volume	532	???
Density	0.96	???
pKa	5.103	???
Check Acid	acid	???
nHA	5	???
nHD	2	???
nRot	26	???
nRing	0	???
MaxRing	0	???
nHet	8	???
fChar	1	???
nRig	1	???
Flexibility	26.0	???
Stereo Centers	2	???
TPSA	85.22	???
logS	-3.158	???
logP	6.465	???
Medicinal Chemistry
QED	0.079	???
SAscore	3.45	???
SCscore	4.118	???
Fsp³	1.0	???
NPscore	0.716	???
Lipinski Rule	Rejected	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	0 alert(s)	???
BMS Rule	1 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.007	???
MDCK Permeability	-3.3e-06	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	--	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	84.407%	???
VD	0.233	???
BBB Penetration	---	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	-	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	1.275	???
T_1/2	0.999	???
Toxicity
hERG Blockers	+++	???
H-HT	+	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	+	???
Carcinogencity	---	???
Eye Corrosion	---	???
Eye Irritation	-	???
Environmental Toxicity
Bioconcentration Factors	0.522	???
IGC₅₀	2.473	???
LC₅₀FM	5.572	???
LC₅₀DM	5.962	???
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	1 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	---	???