Pangu Molecule Optimizer: C11H15NO2

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.

CC(=O)[C@@H](N)COCc1ccccc1

Optimized 10

CC(=O)[C@@H](N)COCC(=O)[C@@H](N)COCc1ccccc1

C15H22N2O4

MolWeight

294.16

TPSA

104.64

logP

-0.3

QED

0.63

SAscore

3.19

Similarity

0.67

C15H17NO2

MolWeight

243.13

TPSA

52.32

logP

2.23

QED

0.88

SAscore

2.46

Similarity

0.58

CC(=O)[C@@H](N)CCC(C)C1C[C@@H](COCc2ccccc2)O1

C18H27NO3

MolWeight

305.2

TPSA

61.55

logP

2.48

QED

0.76

SAscore

3.56

Similarity

0.54

CC(=O)[C@@H](N)COCc1ccccc1NC(=O)COCc1ccccc1

C20H24N2O4

MolWeight

356.17

TPSA

90.65

logP

1.78

QED

0.68

SAscore

2.58

Similarity

0.53

C16H19NO2

MolWeight

257.14

TPSA

52.32

logP

1.83

QED

0.85

SAscore

3.29

Similarity

0.52

CC(=O)[C@@H](N)COCc1ccccc1CC(=O)[C@@H](N)Cc1ccccc1

C21H26N2O3

MolWeight

354.19

TPSA

95.41

logP

1.24

QED

0.68

SAscore

3.04

Similarity

0.49

CC(=O)[C@@H](N)COCc1ccccc1C(C)(O)c1ccccc1

C19H23NO3

MolWeight

313.17

TPSA

72.55

logP

2.07

QED

0.82

SAscore

3.05

Similarity

0.49

C16H25N2O2+

MolWeight

277.19

TPSA

52.32

logP

1.12

QED

0.77

SAscore

3.31

Similarity

0.49

CC(=O)[C@@H](N)COCc1ccccc1CC(=O)[C@@H](N)C1CC1

C17H24N2O3

MolWeight

304.18

TPSA

95.41

logP

0.64

QED

0.71

SAscore

3.38

Similarity

0.46

CC(=O)[C@@H](N)COCc1ccccc1CC(=O)[C@@H](N)c1ccccc1

C20H24N2O3

MolWeight

340.18

TPSA

95.41

logP

1.25

QED

0.73

SAscore

3.13

Similarity

0.45

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	193.25	???
Molecular Refractivity (MR)	54.754	???
Volume	189	???
Density	1.022	???
pKa	6.409	???
Check Acid	base	???
nHA	3	???
nHD	1	???
nRot	5	???
nRing	1	???
MaxRing	6	???
nHet	3	???
fChar	0	???
nRig	7	???
Flexibility	0.714	???
Stereo Centers	1	???
TPSA	52.32	???
logS	-1.626	???
logP	1.119	???
Medicinal Chemistry
QED	0.762	???
SAscore	2.329	???
SCscore	1.594	???
Fsp³	0.364	???
NPscore	-0.166	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
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	1.116	???
MDCK Permeability	-1.6e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	++	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	51.587%	???
VD	1.592	???
BBB Penetration	++	???
Fu	72.545%	???
Metabolism
CYP1A2 inhibitor	--	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	-	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	--	???
Excretion
CL	1.613	???
T_1/2	0.201	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	-	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	--	???
Environmental Toxicity
Bioconcentration Factors	0.262	???
IGC₅₀	0.083	???
LC₅₀FM	2.993	???
LC₅₀DM	9.103	???
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	0 alert(s)	???
NonBiodegradable Rule	2 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???