Pangu Molecule Optimizer: C21H30NO4+

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.

CCCC[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21

Optimized 10

C21H30NO4+

MolWeight

360.22

TPSA

59.06

logP

1.6

QED

0.46

SAscore

5.07

Similarity

1.0

CCCC[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]2[C@H](O)[C@@H]1O

C23H34NO6+

MolWeight

420.24

TPSA

96.22

logP

1.03

QED

0.45

SAscore

5.69

Similarity

0.84

CCCC[N+]1(C)O[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]21

C19H28NO4+

MolWeight

334.2

TPSA

55.76

logP

1.39

QED

0.61

SAscore

4.37

Similarity

0.71

CCCC[N+]1(C)C[C@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]21

C20H30NO3+

MolWeight

332.22

TPSA

46.53

logP

2.27

QED

0.62

SAscore

4.21

Similarity

0.69

C20H30NO3+

MolWeight

332.22

TPSA

46.53

logP

2.15

QED

0.62

SAscore

4.21

Similarity

0.69

CCCC[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccc(Oc4ccccc4)cc3C)C[C@@H]1[C@H]1O[C@@H]21

C28H36NO5+

MolWeight

466.26

TPSA

68.29

logP

3.89

QED

0.34

SAscore

5.1

Similarity

0.68

CCCC[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1C(=O)O2

C20H28NO5+

MolWeight

362.2

TPSA

72.83

logP

1.51

QED

0.59

SAscore

5.11

Similarity

0.67

CCCC[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1CNC2=O

C21H31N2O4+

MolWeight

375.23

TPSA

75.63

logP

1.59

QED

0.56

SAscore

5.08

Similarity

0.63

CCCC[N+]1(C)CC[C@H](OC(=O)[C@H](CO)c2ccccc2)C[C@H]1C1CC1

C22H34NO3+

MolWeight

360.25

TPSA

46.53

logP

3.12

QED

0.57

SAscore

4.0

Similarity

0.62

CCCC[N+](C)[C@H]1C[C@H](OC(=O)[C@H](CO)c2ccccc2)C1

C18H27NO3+

MolWeight

305.2

TPSA

52.43

logP

2.53

QED

0.59

SAscore

3.41

Similarity

0.61

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	360.47	???
Molecular Refractivity (MR)	97.579	???
Volume	343	???
Density	1.051	???
pKa	7.076	???
Check Acid	base	???
nHA	4	???
nHD	1	???
nRot	7	???
nRing	4	???
MaxRing	8	???
nHet	5	???
fChar	1	???
nRig	18	???
Flexibility	0.389	???
Stereo Centers	7	???
TPSA	59.06	???
logS	-2.785	???
logP	2.233	???
Medicinal Chemistry
QED	0.46	???
SAscore	5.069	???
SCscore	2.705	???
Fsp³	0.667	???
NPscore	0.996	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
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	0.512	???
MDCK Permeability	5.9e-06	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	---	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	35.090%	???
VD	3.002	???
BBB Penetration	---	???
Fu	32.341%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	--	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	+++	???
Excretion
CL	0.961	???
T_1/2	0.991	???
Toxicity
hERG Blockers	++	???
H-HT	-	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	-	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	1.393	???
IGC₅₀	2.101	???
LC₅₀FM	6.186	???
LC₅₀DM	8.329	???
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	2 alert(s)	???
NonBiodegradable Rule	2 alert(s)	???
SureChEMBL Rule	2 alert(s)	???
FAF-Drugs4 Rule	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???