Pangu Molecule Optimizer: C30H42N4O8

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.

COc1ccc([C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1

Optimized 10

CC[C@@H](CC1=CCCC1)C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CN1CCOCC1)[C@H](O)c1ccc(OC)cc1

C28H41N3O6

MolWeight

515.3

TPSA

117.2

logP

2.68

QED

0.34

SAscore

3.9

Similarity

0.74

COc1ccc([C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)NC2(C)CC2)cc1

C23H34N4O6

MolWeight

462.25

TPSA

129.23

logP

0.38

QED

0.38

SAscore

3.43

Similarity

0.66

COc1ccc([C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)C2CC2)C(=O)NCC2=CCCC2)cc1

C23H31N3O5

MolWeight

429.23

TPSA

116.76

logP

1.39

QED

0.42

SAscore

3.37

Similarity

0.54

COc1ccc([C@@H](O)[C@H](CC2=CCCC2)NC(=O)[C@H](C)N2CCOCC2)cc1

C22H32N2O4

MolWeight

388.24

TPSA

71.03

logP

2.63

QED

0.67

SAscore

3.42

Similarity

0.53

COc1ccc([C@@H](O)[C@H](CC2=CCCC2)NC(=O)[C@H](C)NC(=O)CO)cc1

C20H28N2O5

MolWeight

376.2

TPSA

107.89

logP

1.36

QED

0.48

SAscore

3.47

Similarity

0.51

COc1ccc([C@@H](O)[C@H](NC(=O)[C@H](C)CC2=CCCCN2C)C(=O)N[C@@H](C)C(C)=O)cc1

C24H35N3O5

MolWeight

445.26

TPSA

107.97

logP

2.33

QED

0.51

SAscore

3.91

Similarity

0.49

COc1ccc([C@@H](O)[C@H](CC2=CCCC2)NC(=O)[C@H](C)NC(=O)C2CCC2)cc1

C23H32N2O4

MolWeight

400.24

TPSA

87.66

logP

2.95

QED

0.56

SAscore

3.37

Similarity

0.49

COc1ccc([C@@H](O)[C@H](C)NC(=O)[C@@H](CC2=CCCC2)NC(=O)C2CCC2)cc1

C23H32N2O4

MolWeight

400.24

TPSA

87.66

logP

3.07

QED

0.56

SAscore

3.36

Similarity

0.48

COc1ccc([C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)C2CCC2)C(=O)N2CC=C(C)CC2)cc1

C24H33N3O5

MolWeight

443.24

TPSA

107.97

logP

1.67

QED

0.53

SAscore

3.43

Similarity

0.46

COc1ccc([C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)CC2CC2)C(=O)N[C@H]2CC=C(C)C2)cc1

C24H33N3O5

MolWeight

443.24

TPSA

116.76

logP

1.88

QED

0.41

SAscore

3.69

Similarity

0.46

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	586.69	???
Molecular Refractivity (MR)	152.594	???
Volume	545	???
Density	1.076	???
pKa	4.709	???
Check Acid	base	???
nHA	9	???
nHD	4	???
nRot	14	???
nRing	4	???
MaxRing	6	???
nHet	12	???
fChar	0	???
nRig	24	???
Flexibility	0.583	???
Stereo Centers	5	???
TPSA	158.83	???
logS	-1.898	???
logP	0.394	???
Medicinal Chemistry
QED	0.179	???
SAscore	4.172	???
SCscore	4.317	???
Fsp³	0.6	???
NPscore	-0.099	???
Lipinski Rule	Rejected	???
Pfizer Rule	Accepted	???
GSK Rule	Rejected	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	1 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	-0.224	???
MDCK Permeability	-3.8e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	++	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	58.579%	???
VD	0.376	???
BBB Penetration	---	???
Fu	26.715%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	-	???
CYP3A4 inhibitor	++	???
CYP3A4 substrate	---	???
Excretion
CL	1.608	???
T_1/2	0.121	???
Toxicity
hERG Blockers	+++	???
H-HT	+	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	--	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	-0.035	???
IGC₅₀	1.344	???
LC₅₀FM	5.032	???
LC₅₀DM	5.405	???
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	5 alert(s)	???
NonGenotoxic Carcinogenicity Rule	1 alert(s)	???
Skin Sensitization Rule	3 alert(s)	???
Aquatic Toxicity Rule	1 alert(s)	???
NonBiodegradable Rule	3 alert(s)	???
SureChEMBL Rule	2 alert(s)	???
FAF-Drugs4 Rule	3 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???