Pangu Molecule Optimizer: C20H17NO6

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.

CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3

Optimized 10

CN1CCc2cc3c(cc2[C@H]1C1OC(=O)c2c1ccc1c2OCO1)OCO3

C20H17NO6

MolWeight

367.11

TPSA

66.46

logP

1.98

QED

0.72

SAscore

3.6

Similarity

1.0

CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCOC(=O)O1)OCO3

C21H17NO8

MolWeight

411.1

TPSA

92.76

logP

2.2

QED

0.52

SAscore

3.91

Similarity

0.87

CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCOC1=O)OCO3

C21H17NO7

MolWeight

395.1

TPSA

83.53

logP

2.41

QED

0.68

SAscore

3.76

Similarity

0.83

CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OC(=O)CO1)OCO3

C21H17NO7

MolWeight

395.1

TPSA

83.53

logP

1.81

QED

0.54

SAscore

3.82

Similarity

0.81

CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCOC1)OCO3

C21H19NO6

MolWeight

381.12

TPSA

66.46

logP

2.02

QED

0.7

SAscore

3.78

Similarity

0.81

CN1CCc2cc3c(cc2[C@@H]1[C@H]1OC(=O)c2c1ccc1c2OC(=O)OC1)OCO3

C21H17NO7

MolWeight

395.1

TPSA

83.53

logP

2.59

QED

0.54

SAscore

3.98

Similarity

0.75

CN1CCc2cc3c(cc2[C@@H]1[C@H]1OC(=O)c2c(-c4cccc5c4OCO5)cccc21)OCO3

C26H21NO6

MolWeight

443.14

TPSA

66.46

logP

3.87

QED

0.55

SAscore

3.63

Similarity

0.74

CN1CCc2cc3c(cc2[C@@H]1[C@H]1OC(=O)c2c4cc(cc21)C(=O)OCO4)OCO3

C21H17NO7

MolWeight

395.1

TPSA

83.53

logP

2.47

QED

0.68

SAscore

4.47

Similarity

0.73

C21H17NO7

MolWeight

395.1

TPSA

83.53

logP

2.32

QED

0.68

SAscore

4.47

Similarity

0.73

CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1c1ccc2c2c1OCO2)OCO3

C22H17NO6

MolWeight

391.11

TPSA

66.46

logP

2.88

QED

0.59

SAscore

4.58

Similarity

0.73

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	367.36	???
Molecular Refractivity (MR)	92.362	???
Volume	307	???
Density	1.197	???
pKa	6.407	???
Check Acid	base	???
nHA	7	???
nHD	0	???
nRot	1	???
nRing	6	???
MaxRing	13	???
nHet	7	???
fChar	0	???
nRig	30	???
Flexibility	0.033	???
Stereo Centers	2	???
TPSA	66.46	???
logS	-3.488	???
logP	2.585	???
Medicinal Chemistry
QED	0.718	???
SAscore	3.599	???
SCscore	4.249	???
Fsp³	0.35	???
NPscore	1.415	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	1.041	???
MDCK Permeability	-1.5e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	--	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	81.254%	???
VD	3.577	???
BBB Penetration	+	???
Fu	3.045%	???
Metabolism
CYP1A2 inhibitor	++	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	++	???
CYP3A4 inhibitor	+++	???
CYP3A4 substrate	--	???
Excretion
CL	0.735	???
T_1/2	0.381	???
Toxicity
hERG Blockers	---	???
H-HT	-	???
DILI	++	???
AMES Toxicity	+	???
FDAMDD	+++	???
Skin Sensitization	-	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	-	???
Environmental Toxicity
Bioconcentration Factors	0.904	???
IGC₅₀	1.693	???
LC₅₀FM	5.407	???
LC₅₀DM	9.154	???
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	2 alert(s)	???
Aquatic Toxicity Rule	1 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	---	???