Pangu Molecule Optimizer: C26H32N2O5

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.

CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1

Optimized 10

CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)C1Cc2ccccc2C1

C24H29NO3

MolWeight

379.21

TPSA

55.4

logP

3.78

QED

0.68

SAscore

3.03

Similarity

0.73

CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1CC1

C20H28N2O5

MolWeight

376.2

TPSA

95.94

logP

1.77

QED

0.57

SAscore

3.01

Similarity

0.72

CCOC(=O)[C@H](CCC(=O)O)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1

C21H28N2O7

MolWeight

420.19

TPSA

133.24

logP

0.65

QED

0.45

SAscore

3.27

Similarity

0.7

CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1CC=CC=CC1

C24H32N2O5

MolWeight

428.23

TPSA

95.94

logP

2.93

QED

0.53

SAscore

3.56

Similarity

0.7

CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1CC=CCC1

C23H32N2O5

MolWeight

416.23

TPSA

95.94

logP

2.7

QED

0.43

SAscore

3.58

Similarity

0.69

CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)Cc1ccccc1

C24H30N2O5

MolWeight

426.22

TPSA

95.94

logP

2.78

QED

0.51

SAscore

2.9

Similarity

0.68

CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C1Cc2ccccc2C1

C23H29NO2

MolWeight

351.22

TPSA

38.33

logP

4.03

QED

0.73

SAscore

2.97

Similarity

0.68

CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1CCCC1

C22H32N2O5

MolWeight

404.23

TPSA

95.94

logP

2.51

QED

0.55

SAscore

3.05

Similarity

0.67

CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CCc1ccccc1)CC(=O)O

C25H32N2O5

MolWeight

440.23

TPSA

95.94

logP

2.75

QED

0.47

SAscore

2.95

Similarity

0.66

CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(Cc1ccccc1)C1CC1

C25H32N2O3

MolWeight

408.24

TPSA

58.64

logP

4.08

QED

0.58

SAscore

2.88

Similarity

0.66

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	452.55	???
Molecular Refractivity (MR)	124.769	???
Volume	425	???
Density	1.065	???
pKa	4.428	???
Check Acid	acid	???
nHA	5	???
nHD	2	???
nRot	11	???
nRing	3	???
MaxRing	9	???
nHet	7	???
fChar	0	???
nRig	19	???
Flexibility	0.579	???
Stereo Centers	2	???
TPSA	95.94	???
logS	-3.643	???
logP	2.61	???
Medicinal Chemistry
QED	0.509	???
SAscore	3.194	???
SCscore	3.588	???
Fsp³	0.423	???
NPscore	-0.265	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	0 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.391	???
MDCK Permeability	-1.7e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	++	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	86.002%	???
VD	0.653	???
BBB Penetration	---	???
Fu	20.940%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	--	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	+	???
Excretion
CL	1.038	???
T_1/2	0.989	???
Toxicity
hERG Blockers	+	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	++	???
Skin Sensitization	--	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	1.364	???
IGC₅₀	2.35	???
LC₅₀FM	6.183	???
LC₅₀DM	6.888	???
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	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???