Pangu Molecule Optimizer: C41H83NO8P+

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.

CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC

Optimized 10

CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)C1CCNC1

C26H49NO5

MolWeight

455.36

TPSA

84.86

logP

5.97

QED

0.18

SAscore

3.24

Similarity

0.42

CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@]1(=O)OCCNC1=O

C24H46NO7P

MolWeight

491.3

TPSA

111.16

logP

5.7

QED

0.11

SAscore

3.87

Similarity

0.39

CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)Cn1cncn1

C23H43N3O3

MolWeight

409.33

TPSA

77.24

logP

5.87

QED

0.23

SAscore

2.82

Similarity

0.38

C23H45NO4

MolWeight

399.33

TPSA

67.79

logP

5.52

QED

0.23

SAscore

3.32

Similarity

0.38

CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1OCCN[C@H]1C(=O)O

C24H45NO5

MolWeight

427.33

TPSA

84.86

logP

6.01

QED

0.22

SAscore

3.26

Similarity

0.36

CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1OCCS(=O)(=O)[C@H]1O

C23H44O6S

MolWeight

448.29

TPSA

89.9

logP

5.6

QED

0.24

SAscore

3.48

Similarity

0.36

CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1OCC[S@]1=O

C22H42O4S

MolWeight

402.28

TPSA

52.6

logP

6.36

QED

0.21

SAscore

3.55

Similarity

0.36

CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1OCCO[C@H]1C(N)=O

C24H45NO5

MolWeight

427.33

TPSA

87.85

logP

5.84

QED

0.23

SAscore

3.25

Similarity

0.36

CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1OCCNS1(=O)=O

C22H43NO5S

MolWeight

433.29

TPSA

81.7

logP

5.95

QED

0.24

SAscore

3.31

Similarity

0.36

CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1[N-]S(=O)(=O)CCO1

C22H42NO5S-

MolWeight

432.28

TPSA

83.77

logP

6.37

QED

0.2

SAscore

3.6

Similarity

0.36

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	749.09	???
Molecular Refractivity (MR)	209.415	???
Volume	None	???
Density	None	???
pKa	5.995	???
Check Acid	acid	???
nHA	7	???
nHD	2	???
nRot	41	???
nRing	0	???
MaxRing	0	???
nHet	10	???
fChar	1	???
nRig	3	???
Flexibility	13.667	???
Stereo Centers	2	???
TPSA	136.0	???
logS	-3.597	???
logP	11.34	???
Medicinal Chemistry
QED	0.036	???
SAscore	3.812	???
SCscore	3.488	???
Fsp³	0.951	???
NPscore	0.48	???
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	0.387	???
MDCK Permeability	-8.4e-06	???
Pgp-inhibitor	+++	???
Pgp-substrate	+++	???
HIA	++	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	100.000%	???
VD	0.248	???
BBB Penetration	---	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	+	???
CYP1A2 substrate	--	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	-	???
CYP3A4 substrate	---	???
Excretion
CL	1.821	???
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	-0.41	???
IGC₅₀	2.422	???
LC₅₀FM	5.59	???
LC₅₀DM	4.358	???
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	0 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	+++	???
HIV inhibitor	---	???