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

C15H18N2O6

MolWeight

322.32

TPSA

120.42

logP

3.51

QED

0.47

SAscore

3.0

Similarity

0.68

Cc1c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c2c1C(C)(C)S2

C14H18N2O4S

MolWeight

310.38

TPSA

86.28

logP

4.45

QED

0.59

SAscore

3.49

Similarity

0.59

CC(=O)c1c(C)c([N+](=O)[O-])c(C(C)(C)C)c(C)c1NC(=O)C1CC1

C18H24N2O4

MolWeight

332.4

TPSA

89.31

logP

4.06

QED

0.51

SAscore

2.78

Similarity

0.57

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)(C)C)c(C(N)=O)c1C1CCC1

C18H24N2O4

MolWeight

332.4

TPSA

103.3

logP

3.77

QED

0.52

SAscore

2.91

Similarity

0.51

CC(=O)C(O)=Nc1nc(C)c(C(C)(C)C)c([N+](=O)[O-])c1C

C14H19N3O4

MolWeight

293.32

TPSA

105.69

logP

3.08

QED

0.4

SAscore

3.45

Similarity

0.48

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

C16H22N2O5

MolWeight

322.36

TPSA

103.35

logP

3.67

QED

0.58

SAscore

4.04

Similarity

0.45

CC(=O)c1cc(C)c([N+](=O)[O-])c(C(C)(C)C)c1CC1=C(C)C(C)=N1

C19H24N2O3

MolWeight

328.41

TPSA

72.57

logP

4.69

QED

0.46

SAscore

3.32

Similarity

0.42

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)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	---	???