Pangu Molecule Optimizer: C22H17N3O6

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.

C=CC(=O)N1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1

$C=CC(=O)N1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1$

Optimized 10

C=CC(=O)N1C/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccccc2C(F)F)C1

C23H18F2N2O4

MolWeight

424.4

TPSA

80.52

logP

4.6

QED

0.4

SAscore

2.96

Similarity

0.65

$C=CC(=O)N1CCC/C(=C2\c3ccc([N+](=O)[O-])cc32)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1$

C24H19N3O6

MolWeight

445.43

TPSA

123.66

logP

4.08

QED

0.34

SAscore

2.94

Similarity

0.62

C=Cc1cccc([N+](=O)[O-])c1C(=O)N1CC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1

C20H15N3O6

MolWeight

393.36

TPSA

123.66

logP

3.25

QED

0.44

SAscore

2.82

Similarity

0.57

$C=CCS(=O)(=O)N1C/C(=C\c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1$

C20H19N3O6S

MolWeight

429.45

TPSA

123.66

logP

3.5

QED

0.38

SAscore

3.38

Similarity

0.52

$CC(=O)N1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)C1c1ccc(C=C2CC2)cc1$

C23H20N2O4

MolWeight

388.42

TPSA

80.52

logP

4.33

QED

0.44

SAscore

3.2

Similarity

0.52

C=CC(=O)N1CCN(c2cccnc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1

C20H18N4O4

MolWeight

378.39

TPSA

96.65

logP

2.44

QED

0.46

SAscore

2.68

Similarity

0.5

C=CC(=O)N1CC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C[C@H](c2ccc(F)c(Cl)c2)C1

C22H18ClFN2O4

MolWeight

428.85

TPSA

80.52

logP

4.54

QED

0.41

SAscore

3.25

Similarity

0.5

O=C1CN(C(=O)C[N+](=O)[O-])Cc2ccccc2/C1=C/c1ccc([N+](=O)[O-])cc1

C19H15N3O6

MolWeight

381.34

TPSA

123.66

logP

2.32

QED

0.46

SAscore

2.72

Similarity

0.48

$C=CC(=O)N1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)C(CN2C(=O)CC2C=C)C1$

C21H21N3O5

MolWeight

395.42

TPSA

100.83

logP

1.98

QED

0.24

SAscore

4.08

Similarity

0.46

$C=CC(=O)[C@]1(C)C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)CN(C(=O)c2ccccc2C)C1$

C25H24N2O5

MolWeight

432.48

TPSA

97.59

logP

4.16

QED

0.4

SAscore

3.35

Similarity

0.45

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	419.39	???
Molecular Refractivity (MR)	113.931	???
Volume	358	???
Density	1.171	???
pKa	6.406	???
Check Acid	base	???
nHA	6	???
nHD	0	???
nRot	5	???
nRing	3	???
MaxRing	6	???
nHet	9	???
fChar	0	???
nRig	25	???
Flexibility	0.2	???
Stereo Centers	0	???
TPSA	123.66	???
logS	-4.171	???
logP	3.567	???
Medicinal Chemistry
QED	0.415	???
SAscore	2.753	???
SCscore	2.798	???
Fsp³	0.091	???
NPscore	-0.368	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	1 alert(s)	???
ALARM NMR Rule	3 alert(s)	???
BMS Rule	2 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.387	???
MDCK Permeability	1.0e-05	???
Pgp-inhibitor	+++	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	96.903%	???
VD	0.868	???
BBB Penetration	-	???
Fu	8.638%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	+	???
CYP2C9 inhibitor	-	???
CYP2C9 substrate	++	???
CYP3A4 inhibitor	--	???
CYP3A4 substrate	--	???
Excretion
CL	0.778	???
T_1/2	0.92	???
Toxicity
hERG Blockers	-	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	+	???
Skin Sensitization	--	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	++	???
Environmental Toxicity
Bioconcentration Factors	1.361	???
IGC₅₀	2.736	???
LC₅₀FM	5.514	???
LC₅₀DM	6.656	???
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	6 alert(s)	???
NonGenotoxic Carcinogenicity Rule	1 alert(s)	???
Skin Sensitization Rule	4 alert(s)	???
Aquatic Toxicity Rule	2 alert(s)	???
NonBiodegradable Rule	3 alert(s)	???
SureChEMBL Rule	1 alert(s)	???
FAF-Drugs4 Rule	4 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???