Pangu Molecule Optimizer: C27H36N2O4

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.

CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O

Optimized 10

CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CC3CCC2CC3)ccc1C(=O)O

C29H38N2O4

MolWeight

478.28

TPSA

78.87

logP

5.41

QED

0.46

SAscore

3.72

Similarity

0.71

CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)cc2c1C(=O)NC2=O

C28H35N3O4

MolWeight

477.26

TPSA

87.74

logP

4.78

QED

0.52

SAscore

3.1

Similarity

0.68

CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2cccc3c2CC3)ccc1N1CCCC1

C27H36N2O2

MolWeight

420.28

TPSA

41.57

logP

5.27

QED

0.6

SAscore

2.91

Similarity

0.67

CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2cccc3c2CC3)ccc1C(=O)O

C24H29NO4

MolWeight

395.21

TPSA

75.63

logP

4.22

QED

0.66

SAscore

2.86

Similarity

0.66

CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2cc3ccc2CC3)ccc1C(=O)O

C24H29NO4

MolWeight

395.21

TPSA

75.63

logP

4.46

QED

0.66

SAscore

3.7

Similarity

0.63

CCOc1cc(C(=O)N[C@@H](CC(C)C)CN2CCCCC2)ccc1C(=O)O

C21H32N2O4

MolWeight

376.24

TPSA

78.87

logP

3.81

QED

0.69

SAscore

2.63

Similarity

0.54

CCOc1cc(CC(=O)NC(CN(C)C)C(=O)N2CCCC[C@H]2c2ccccc2)ccc1C(=O)O

C27H35N3O5

MolWeight

481.26

TPSA

99.18

logP

2.86

QED

0.54

SAscore

3.09

Similarity

0.54

CCOc1cc(CC(=O)N[C@@H](CC(C)C)CN2CCCC[C@H]2C(=O)O)ccc1C(=O)O

C23H34N2O6

MolWeight

434.24

TPSA

116.17

logP

2.87

QED

0.49

SAscore

3.14

Similarity

0.53

C19H21NO4

MolWeight

327.15

TPSA

75.63

logP

3.44

QED

0.82

SAscore

1.84

Similarity

0.52

CCOc1cc(C(=O)N[C@@H](CC(C)C)c2ccccc2O)ccc1C

C21H27NO3

MolWeight

341.2

TPSA

58.56

logP

4.29

QED

0.77

SAscore

2.48

Similarity

0.46

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	452.6	???
Molecular Refractivity (MR)	131.119	???
Volume	440	???
Density	1.029	???
pKa	6.193	???
Check Acid	acid	???
nHA	4	???
nHD	2	???
nRot	10	???
nRing	3	???
MaxRing	6	???
nHet	6	???
fChar	0	???
nRig	20	???
Flexibility	0.5	???
Stereo Centers	1	???
TPSA	78.87	???
logS	-4.852	???
logP	5.22	???
Medicinal Chemistry
QED	0.517	???
SAscore	2.767	???
SCscore	4.213	???
Fsp³	0.481	???
NPscore	-0.786	???
Lipinski Rule	Rejected	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	2 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	1.025	???
MDCK Permeability	4.6e-06	???
Pgp-inhibitor	-	???
Pgp-substrate	+++	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	97.699%	???
VD	0.403	???
BBB Penetration	---	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	--	???
CYP2C9 inhibitor	++	???
CYP2C9 substrate	+++	???
CYP3A4 inhibitor	--	???
CYP3A4 substrate	++	???
Excretion
CL	1.361	???
T_1/2	0.984	???
Toxicity
hERG Blockers	+++	???
H-HT	+	???
DILI	+	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	--	???
Carcinogencity	---	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	2.042	???
IGC₅₀	2.052	???
LC₅₀FM	6.389	???
LC₅₀DM	7.375	???
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	1 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	1 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	--	???
HIV inhibitor	---	???