Pangu Molecule Optimizer: C9H11BrN2O5

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.

O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br

Optimized 10

CCCCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O

C13H20N2O5

MolWeight

284.14

TPSA

104.55

logP

0.13

QED

0.68

SAscore

3.42

Similarity

0.66

O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C1=CC=C(Br)C1

C14H15BrN2O5

MolWeight

370.02

TPSA

104.55

logP

0.46

QED

0.71

SAscore

4.17

Similarity

0.65

O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](O)CO2)cc1Br

C9H11BrN2O5

MolWeight

305.99

TPSA

104.55

logP

-1.09

QED

0.61

SAscore

3.8

Similarity

0.64

O=c1[nH]n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br

C8H11BrN2O4

MolWeight

277.99

TPSA

87.48

logP

-0.44

QED

0.69

SAscore

4.28

Similarity

0.64

CC1=C[C@@H](n2cc(Br)c(=O)[nH]c2=O)C[C@H](O)[C@@H](CO)O1

C12H15BrN2O5

MolWeight

346.02

TPSA

104.55

logP

-0.59

QED

0.69

SAscore

4.16

Similarity

0.64

O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Oc1ccc(Br)cc1

C15H15BrN2O6

MolWeight

398.01

TPSA

113.78

logP

1.36

QED

0.7

SAscore

3.43

Similarity

0.59

C8H9BrN2O3

MolWeight

259.98

TPSA

75.09

logP

-0.57

QED

0.78

SAscore

3.58

Similarity

0.58

O=c1cc(CCl)c(Br)cccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1

C14H16BrClN2O5

MolWeight

405.99

TPSA

104.55

logP

0.71

QED

0.64

SAscore

4.08

Similarity

0.56

O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](c3ccc(CO)cc3Br)O2)cc1Br

C15H14Br2N2O5

MolWeight

459.93

TPSA

104.55

logP

1.87

QED

0.64

SAscore

3.8

Similarity

0.56

O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](O)C=C2CO)cc1Br

C11H13BrN2O5

MolWeight

332.0

TPSA

115.55

logP

-1.3

QED

0.51

SAscore

4.18

Similarity

0.54

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	307.1	???
Molecular Refractivity (MR)	60.642	???
Volume	209	???
Density	1.469	???
pKa	7.544	???
Check Acid	base	???
nHA	6	???
nHD	3	???
nRot	2	???
nRing	2	???
MaxRing	6	???
nHet	8	???
fChar	0	???
nRig	13	???
Flexibility	0.154	???
Stereo Centers	3	???
TPSA	104.55	???
logS	-1.382	???
logP	-1.06	???
Medicinal Chemistry
QED	0.646	???
SAscore	3.561	???
SCscore	2.387	???
Fsp³	0.556	???
NPscore	0.865	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
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	0.381	???
MDCK Permeability	-1.2e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	18.568%	???
VD	0.948	???
BBB Penetration	---	???
Fu	57.471%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	-	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.696	???
T_1/2	0.551	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	-	???
Skin Sensitization	++	???
Carcinogencity	++	???
Eye Corrosion	---	???
Eye Irritation	--	???
Environmental Toxicity
Bioconcentration Factors	0.217	???
IGC₅₀	-0.024	???
LC₅₀FM	3.417	???
LC₅₀DM	8.907	???
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	0 alert(s)	???
Aquatic Toxicity Rule	1 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???