Pangu Molecule Optimizer: C13H18N2O4

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.

Cc1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C

Optimized 10

Cc1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C(=O)O

C13H16N2O6

MolWeight

296.28

TPSA

123.58

logP

3.12

QED

0.68

SAscore

2.85

Similarity

0.71

Cc1c(C)c([N+](=O)[O-])c2nc(C(C)(C)C)c([N+](=O)[O-])cc2c1C

C16H19N3O4

MolWeight

317.35

TPSA

99.17

logP

4.27

QED

0.61

SAscore

2.93

Similarity

0.58

Cc1c([N+](=O)[O-])c(-c2cccc3c2C3)c([N+](=O)[O-])c(C)c1C(C)(C)C

C19H20N2O4

MolWeight

340.38

TPSA

86.28

logP

4.99

QED

0.5

SAscore

3.09

Similarity

0.51

Cc1nc(C(C2CC2)([N+](=O)[O-])C(C)(C)C)c([N+](=O)[O-])c(C)c1C

C16H23N3O4

MolWeight

321.38

TPSA

99.17

logP

3.84

QED

0.62

SAscore

3.78

Similarity

0.48

CC1=CC(C)=C([N+](=O)[O-])C(C(C)(C)C)=C([N+](=O)[O-])C(C)=N1

C14H19N3O4

MolWeight

293.32

TPSA

98.64

logP

3.49

QED

0.57

SAscore

3.59

Similarity

0.47

Cc1c(-c2ncccc2[N+](=O)[O-])nc(C(C)(C)C)c([N+](=O)[O-])c1C

C16H18N4O4

MolWeight

330.34

TPSA

112.06

logP

3.87

QED

0.62

SAscore

2.95

Similarity

0.47

Cc1c(C)c(C(C)(C)C)c(C)c(C)c1C(=O)N1CC([N+](=O)[O-])C1

C18H26N2O3

MolWeight

318.42

TPSA

63.45

logP

3.32

QED

0.62

SAscore

2.94

Similarity

0.42

CCC1(C)CC(C)=C([N+](=O)[O-])NC(C(C)(C)C)=C1[N+](=O)[O-]

C14H23N3O4

MolWeight

297.36

TPSA

98.31

logP

3.44

QED

0.64

SAscore

4.25

Similarity

0.39

Cc1cn(-c2c(C(C)(C)C)c([N+](=O)[O-])n(C)c(=O)c2C)cn1

C15H20N4O3

MolWeight

304.35

TPSA

82.96

logP

2.39

QED

0.63

SAscore

3.19

Similarity

0.39

Cc1cc(C(C)(C)C)c(=O)c(C(=O)O)c(C(C)(C)C)c1[N+](=O)[O-]

C17H23NO5

MolWeight

321.37

TPSA

97.51

logP

3.56

QED

0.66

SAscore

2.88

Similarity

0.39

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	266.3	???
Molecular Refractivity (MR)	72.662	???
Volume	245	???
Density	1.087	???
pKa	7.691	???
Check Acid	base	???
nHA	4	???
nHD	0	???
nRot	2	???
nRing	1	???
MaxRing	6	???
nHet	6	???
fChar	0	???
nRig	8	???
Flexibility	0.25	???
Stereo Centers	0	???
TPSA	86.28	???
logS	-5.023	???
logP	3.726	???
Medicinal Chemistry
QED	0.602	???
SAscore	2.765	???
SCscore	2.463	???
Fsp³	0.538	???
NPscore	-0.361	???
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	1.549	???
MDCK Permeability	1.5e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	90.017%	???
VD	2.207	???
BBB Penetration	--	???
Fu	10.619%	???
Metabolism
CYP1A2 inhibitor	--	???
CYP1A2 substrate	++	???
CYP2C9 inhibitor	+	???
CYP2C9 substrate	++	???
CYP3A4 inhibitor	--	???
CYP3A4 substrate	+	???
Excretion
CL	1.098	???
T_1/2	0.131	???
Toxicity
hERG Blockers	---	???
H-HT	-	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	++	???
Skin Sensitization	++	???
Carcinogencity	+	???
Eye Corrosion	+	???
Eye Irritation	+++	???
Environmental Toxicity
Bioconcentration Factors	3.163	???
IGC₅₀	2.046	???
LC₅₀FM	6.349	???
LC₅₀DM	10.322	???
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	2 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	0 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	3 alert(s)	???
SureChEMBL Rule	3 alert(s)	???
FAF-Drugs4 Rule	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???