Pangu Molecule Optimizer: C20H33NO7

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.

COCCOC[C@H](CC1(C(=O)N[C@H]2CC[C@@H](C(=O)O)CC2)CCCC1)C(=O)O

Optimized 10

COCCOC[C@H](CC1(C(=O)N[C@H]2CC[C@@H](C(=O)O)C2)CCCCC1)C(=O)O

C20H33NO7

MolWeight

399.23

TPSA

122.16

logP

1.75

QED

0.45

SAscore

3.66

Similarity

0.86

COCCOC[C@H](CC1(C(=O)N[C@H]2CC[C@@H](O)CC2)CCCCC1)C(=O)O

C20H35NO6

MolWeight

385.25

TPSA

105.09

logP

1.35

QED

0.5

SAscore

3.2

Similarity

0.79

COCCOC[C@H](CC1(C(=O)N[C@H]2CC[C@@H](C(=O)O)CC2)CCCC1)C1CC1

C22H37NO5

MolWeight

395.27

TPSA

84.86

logP

3.19

QED

0.52

SAscore

3.32

Similarity

0.74

$COCC/C=C\C(CC1(C(=O)N[C@H]2CC[C@@H](C(=O)O)CC2)CCCC1)C(=O)O$

C21H33NO6

MolWeight

395.23

TPSA

112.93

logP

2.83

QED

0.39

SAscore

3.43

Similarity

0.71

COCCOC[C@H](CC1(C(=O)N[C@H]2CC[C@@H](C(=O)O)CC2)C2CCC1C2)C(=O)O

C21H33NO7

MolWeight

411.23

TPSA

122.16

logP

1.97

QED

0.44

SAscore

4.64

Similarity

0.69

COCCOC[C@H](CC1(C(=O)N[C@H]2CC[C@@H](C(=O)O)CC2)C2CCC1CC2)C(=O)O

C22H35NO7

MolWeight

425.24

TPSA

122.16

logP

2.11

QED

0.43

SAscore

4.19

Similarity

0.69

COCCOC[C@H](CC1(C(=O)N[C@H]2CC[C@@H](C(=O)O)CC2)CCCC1)c1ccccc1

C25H37NO5

MolWeight

431.27

TPSA

84.86

logP

3.83

QED

0.51

SAscore

3.13

Similarity

0.67

CC[C@H]1CC[C@H](NC(=O)C2(C[C@@H](COCCOC)C(=O)O)CCC2)CCOC1=O

C21H35NO7

MolWeight

413.24

TPSA

111.16

logP

2.19

QED

0.39

SAscore

3.86

Similarity

0.63

COCCOCC1(C(=O)N[C@H]2CC[C@@H](C(=O)O)C2)CCC1

C15H25NO5

MolWeight

299.17

TPSA

84.86

logP

1.04

QED

0.66

SAscore

3.32

Similarity

0.56

C13H23NO3

MolWeight

241.17

TPSA

47.56

logP

1.64

QED

0.69

SAscore

2.46

Similarity

0.45

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	399.48	???
Molecular Refractivity (MR)	100.863	???
Volume	376	???
Density	1.062	???
pKa	6.732	???
Check Acid	acid	???
nHA	5	???
nHD	3	???
nRot	11	???
nRing	2	???
MaxRing	6	???
nHet	8	???
fChar	0	???
nRig	14	???
Flexibility	0.786	???
Stereo Centers	1	???
TPSA	122.16	???
logS	-2.579	???
logP	2.06	???
Medicinal Chemistry
QED	0.455	???
SAscore	3.175	???
SCscore	3.773	???
Fsp³	0.85	???
NPscore	-0.128	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Accepted	???
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	0.172	???
MDCK Permeability	2.9e-06	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	+++	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	68.488%	???
VD	0.287	???
BBB Penetration	---	???
Fu	27.787%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	+	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	--	???
Excretion
CL	0.576	???
T_1/2	0.988	???
Toxicity
hERG Blockers	--	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	--	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.464	???
IGC₅₀	1.815	???
LC₅₀FM	4.677	???
LC₅₀DM	6.869	???
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	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???