Pangu Molecule Optimizer: C6H11NO4

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@H](CC(=O)O)[C@H](N)C(=O)O

Optimized 10

C[C@H](CC(=O)O)[C@H](N)C(=O)OC[C@H](C(=O)O)C1CC1

C12H19NO6

MolWeight

273.12

TPSA

126.92

logP

0.04

QED

0.53

SAscore

3.71

Similarity

0.49

C[C@H](CC(=O)O)[C@H](N)C(=O)[C@@H]1C[C@]1(C)CC(F)F

C12H19F2NO3

MolWeight

263.13

TPSA

80.39

logP

1.96

QED

0.73

SAscore

4.52

Similarity

0.43

Cc1ccc(C(=O)[C@@H](N)[C@H](C)CC(=O)O)c(Cl)c1

C13H16ClNO3

MolWeight

269.08

TPSA

80.39

logP

2.27

QED

0.8

SAscore

3.01

Similarity

0.42

C[C@H](CC(=O)O)[C@H](N)C(=O)OC[C@H]1CCOC1=O

C11H17NO6

MolWeight

259.11

TPSA

115.92

logP

-0.71

QED

0.62

SAscore

3.72

Similarity

0.42

C[C@@H](COC(=O)[C@@H](N)[C@H](C)CC(=O)O)C1=CC=CC1

C14H21NO4

MolWeight

267.15

TPSA

89.62

logP

1.39

QED

0.68

SAscore

4.03

Similarity

0.39

C[C@@H]([C@H](COC(=O)[C@@H](N)[C@H](C)CC(=O)O)CC(=O)O)C(F)(F)c1cccnc1

C18H24F2N2O6

MolWeight

402.16

TPSA

139.81

logP

0.79

QED

0.48

SAscore

4.13

Similarity

0.31

C[C@H](c1ccc(Cl)cc1)[C@H](COC(=O)[C@@H](N)[C@H](C)CC(=O)O)C1CC1

C19H26ClNO4

MolWeight

367.16

TPSA

89.62

logP

2.7

QED

0.65

SAscore

3.79

Similarity

0.31

C[C@H](CC(=O)O)c1ccccc1C[C@H](CC(=O)O)[C@H](N)C(=O)C1CC1

C19H25NO5

MolWeight

347.17

TPSA

117.69

logP

1.69

QED

0.6

SAscore

3.62

Similarity

0.29

Cc1ccc([C@@H](N)[C@H](C)CC(=O)O)cc1-c1ccccc1

C18H21NO2

MolWeight

283.16

TPSA

63.32

logP

3.95

QED

0.88

SAscore

2.77

Similarity

0.25

C[C@H](CC(=O)O)C(=O)OC[C@H](Cc1ccccc1)N(C)C(=O)c1ccc(C#N)cc1

C23H24N2O5

MolWeight

408.17

TPSA

107.7

logP

3.02

QED

0.64

SAscore

3.1

Similarity

0.17

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	161.16	???
Molecular Refractivity (MR)	37.028	???
Volume	146	???
Density	1.104	???
pKa	8.955	???
Check Acid	acid	???
nHA	3	???
nHD	3	???
nRot	4	???
nRing	0	???
MaxRing	0	???
nHet	5	???
fChar	0	???
nRig	2	???
Flexibility	2.0	???
Stereo Centers	2	???
TPSA	100.62	???
logS	-0.799	???
logP	-0.491	???
Medicinal Chemistry
QED	0.516	???
SAscore	3.097	???
SCscore	2.729	???
Fsp³	0.667	???
NPscore	0.841	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Accepted	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	0 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.513	???
MDCK Permeability	-3.3e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	4.120%	???
VD	0.383	???
BBB Penetration	-	???
Fu	85.027%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	+	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	1.05	???
T_1/2	0.014	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	++	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	+	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	-	???
Environmental Toxicity
Bioconcentration Factors	-0.351	???
IGC₅₀	-0.549	???
LC₅₀FM	2.819	???
LC₅₀DM	9.802	???
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	---	???