Pangu Molecule Optimizer: C14H18N2O5

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.

CC(=O)c1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C

Optimized 10

CC(=O)c1c(C)c([N+](=O)[O-])c(C(C)(C)C)c(C2CC2C)c1[N+](=O)[O-]

C17H22N2O5

MolWeight

334.37

TPSA

103.35

logP

4.43

QED

0.46

SAscore

3.79

Similarity

0.7

CC(=O)c1c(C)c([N+](=O)[O-])c(C)c(C(C)(C)C)c1N1CCCC1

C18H26N2O3

MolWeight

318.42

TPSA

63.45

logP

4.31

QED

0.47

SAscore

2.8

Similarity

0.53

CC(=O)c1c(C)c([N+](=O)[O-])c(C)c([N+](=O)[O-])c1N(C)C1=CC=CC1

C16H17N3O5

MolWeight

331.33

TPSA

106.59

logP

3.6

QED

0.46

SAscore

3.47

Similarity

0.49

Cc1c(C)c([N+](=O)[O-])c(C(=O)NCC2(C)CC2)c(C(C)(C)C)c1C

C19H28N2O3

MolWeight

332.44

TPSA

72.24

logP

4.35

QED

0.66

SAscore

2.94

Similarity

0.45

Cc1c(-c2ccc([N+](=O)[O-])o2)cc(C(C)(C)C)c([N+](=O)[O-])c1C

C16H18N2O5

MolWeight

318.33

TPSA

99.42

logP

4.68

QED

0.6

SAscore

2.82

Similarity

0.44

CC(=O)C1(C)Oc2c(cc(C)c(C(C)(C)C)c2[N+](=O)[O-])N1C(=O)O

C16H20N2O6

MolWeight

336.34

TPSA

109.98

logP

3.38

QED

0.66

SAscore

3.86

Similarity

0.4

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

C16H20N2O5

MolWeight

320.35

TPSA

109.87

logP

2.91

QED

0.48

SAscore

4.03

Similarity

0.39

CCC1=C(C)C([N+](=O)[O-])=C(C(C)(C)C)C([N+](=O)[O-])=C(C)N=C1O

C15H21N3O5

MolWeight

323.35

TPSA

118.87

logP

3.77

QED

0.63

SAscore

3.65

Similarity

0.39

CC(=O)C1=C(C)C=C(O)C(C)=C(C)C([N+](=O)[O-])=C1C(C)(C)C

C17H23NO4

MolWeight

305.37

TPSA

80.44

logP

4.26

QED

0.61

SAscore

3.52

Similarity

0.39

CC(=O)c1c(C)cc([N+](=O)[O-])c(NC(C)(C)C)c(C(C)C)c1=N

C17H25N3O3

MolWeight

319.41

TPSA

96.09

logP

3.92

QED

0.5

SAscore

3.04

Similarity

0.38

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	294.31	???
Molecular Refractivity (MR)	77.929	???
Volume	265	???
Density	1.111	???
pKa	7.634	???
Check Acid	base	???
nHA	5	???
nHD	0	???
nRot	3	???
nRing	1	???
MaxRing	6	???
nHet	7	???
fChar	0	???
nRig	9	???
Flexibility	0.333	???
Stereo Centers	0	???
TPSA	103.35	???
logS	-5.169	???
logP	3.62	???
Medicinal Chemistry
QED	0.481	???
SAscore	2.86	???
SCscore	2.352	???
Fsp³	0.5	???
NPscore	-0.236	???
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	1.164	???
MDCK Permeability	1.3e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	88.518%	???
VD	1.941	???
BBB Penetration	--	???
Fu	14.042%	???
Metabolism
CYP1A2 inhibitor	--	???
CYP1A2 substrate	+	???
CYP2C9 inhibitor	++	???
CYP2C9 substrate	++	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	-	???
Excretion
CL	0.872	???
T_1/2	0.096	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	++	???
Carcinogencity	-	???
Eye Corrosion	--	???
Eye Irritation	+++	???
Environmental Toxicity
Bioconcentration Factors	3.092	???
IGC₅₀	1.986	???
LC₅₀FM	6.016	???
LC₅₀DM	9.485	???
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	1 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	---	???