Pangu Molecule Optimizer: C13H19N2O9P

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.

Cc1ncc(COP(=O)(O)O)c(CN[C@H](CCC(=O)O)C(=O)O)c1O

Optimized 10

Cc1ncc(COP(=O)(O)O)c(CN[C@H](CCC(=O)O)C(=O)O)n1

C12H18N3O8P

MolWeight

363.08

TPSA

179.17

logP

-1.19

QED

0.35

SAscore

3.31

Similarity

0.71

Cc1ncc(COP(=O)(O)O)c(CN[C@H](CCC(=O)O)C(=O)O)c1-c1ccco1

C17H21N2O9P

MolWeight

428.1

TPSA

179.42

logP

-0.2

QED

0.33

SAscore

3.39

Similarity

0.71

Cc1ncc(COP(=O)(O)O)c(CN[C@H](CCC(=O)O)C(=O)O)c1-c1nn[nH]n1

C14H19N6O8P

MolWeight

430.1

TPSA

220.74

logP

-1.09

QED

0.25

SAscore

3.57

Similarity

0.71

Cc1ncc(COP(=O)(O)O)c(CN[C@H](CCC(=O)O)C2CC2)c1O

C15H23N2O7P

MolWeight

374.12

TPSA

149.21

logP

0.1

QED

0.38

SAscore

3.45

Similarity

0.71

Cc1ncc(COc2ccccc2)c(CN[C@H](CCC(=O)O)C(=O)O)c1O

C19H22N2O6

MolWeight

374.15

TPSA

128.98

logP

1.64

QED

0.5

SAscore

2.78

Similarity

0.62

COC(=O)[C@@H](CCC(C(=O)O)c1cccs1)NCc1c(COP(=O)(O)O)cnc(C)c1O

C19H25N2O9PS

MolWeight

488.1

TPSA

175.51

logP

1.69

QED

0.22

SAscore

3.83

Similarity

0.59

Cc1ncc(COP(=O)(O)O)c(CN[C@H](CC2CCC2)C(=O)O)c1C

C16H25N2O6P

MolWeight

372.15

TPSA

128.98

logP

1.33

QED

0.48

SAscore

3.38

Similarity

0.55

Cc1ncc(COP(=O)(O)O)c(CN[C@@H](C(=O)O)c2ccc(Cl)cc2)c1O

C16H18ClN2O7P

MolWeight

416.05

TPSA

149.21

logP

0.93

QED

0.41

SAscore

3.19

Similarity

0.54

Cc1ncc(COP(=O)(O)O)c(CN[C@H](CCc2ccccc2F)C(=O)O)c1C

C19H24FN2O6P

MolWeight

426.14

TPSA

128.98

logP

1.68

QED

0.43

SAscore

3.22

Similarity

0.53

O=C(O)CC[C@@H](NCC1CC=NC=C1COP(=O)(O)O)C(=O)O

C12H19N2O8P

MolWeight

350.09

TPSA

165.75

logP

-1.48

QED

0.34

SAscore

4.13

Similarity

0.51

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	378.27	???
Molecular Refractivity (MR)	82.605	???
Volume	314	???
Density	1.205	???
pKa	4.197	???
Check Acid	acid	???
nHA	7	???
nHD	6	???
nRot	10	???
nRing	1	???
MaxRing	6	???
nHet	12	???
fChar	0	???
nRig	9	???
Flexibility	1.111	???
Stereo Centers	1	???
TPSA	186.51	???
logS	-1.774	???
logP	0.113	???
Medicinal Chemistry
QED	0.303	???
SAscore	3.262	???
SCscore	4.554	???
Fsp³	0.462	???
NPscore	0.661	???
Lipinski Rule	Rejected	???
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	-0.517	???
MDCK Permeability	6.6e-06	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	59.472%	???
VD	0.254	???
BBB Penetration	---	???
Fu	67.614%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	++	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.304	???
T_1/2	0.79	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	+	???
Skin Sensitization	-	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.159	???
IGC₅₀	1.753	???
LC₅₀FM	4.252	???
LC₅₀DM	6.629	???
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	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???