Pangu Molecule Optimizer: C9H10FN3O3

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.

Nc1nc(=O)n([C@@H]2C=C[C@H](CO)O2)cc1F

Optimized 10

C9H8FN3O3

MolWeight

225.05

TPSA

87.21

logP

-0.78

QED

0.55

SAscore

4.21

Similarity

0.66

Nc1nc(=O)n([C@@H]2C=C[C@H](CO)O2)cc1-c1ccc(F)cn1

C14H13FN4O3

MolWeight

304.1

TPSA

103.26

logP

0.05

QED

0.8

SAscore

3.75

Similarity

0.61

C10H12FN3O2

MolWeight

225.09

TPSA

81.14

logP

-0.13

QED

0.7

SAscore

3.85

Similarity

0.6

Nc1nc(=O)n(-c2ccc([C@@H]3C=C[C@H](CO)O3)cc2F)cc1F

C15H13F2N3O3

MolWeight

321.09

TPSA

90.37

logP

0.82

QED

0.83

SAscore

3.86

Similarity

0.5

C11H12FN3O

MolWeight

221.1

TPSA

60.91

logP

1.08

QED

0.73

SAscore

3.48

Similarity

0.49

NC(=O)[C@H]1C=C[C@@H](n2cc(F)c(N)nc2=O)CO1

C10H11FN4O3

MolWeight

254.08

TPSA

113.23

logP

-1.23

QED

0.65

SAscore

4.24

Similarity

0.48

Nc1nc(=O)n([C@@H]2C=C[C@H](CO)O2)cc1-c1cccc(-n2cccc2)c1

C19H18N4O3

MolWeight

350.14

TPSA

95.3

logP

1.3

QED

0.7

SAscore

3.65

Similarity

0.47

Nc1nc(=O)n([C@@H]2C=C[C@H](CO)O2)cc1COC1N=CN1c1ccccc1

C18H19N5O4

MolWeight

369.14

TPSA

115.2

logP

0.61

QED

0.72

SAscore

4.32

Similarity

0.45

Nc1nc(=O)n([C@@H]2C=C[C@H](c3ccc(CO)cc3)OC2)cc1F

C16H16FN3O3

MolWeight

317.12

TPSA

90.37

logP

0.83

QED

0.83

SAscore

3.74

Similarity

0.43

Nc1nc(=O)n([C@@H]2C=C[C@H](c3cccnc3F)O2)cc1C(F)F

C14H11F3N4O2

MolWeight

324.08

TPSA

83.03

logP

1.26

QED

0.69

SAscore

4.05

Similarity

0.4

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	227.19	???
Molecular Refractivity (MR)	53.003	???
Volume	186	???
Density	1.221	???
pKa	7.356	???
Check Acid	base	???
nHA	6	???
nHD	2	???
nRot	2	???
nRing	2	???
MaxRing	6	???
nHet	7	???
fChar	0	???
nRig	12	???
Flexibility	0.167	???
Stereo Centers	2	???
TPSA	90.37	???
logS	-1.096	???
logP	-0.59	???
Medicinal Chemistry
QED	0.659	???
SAscore	3.829	???
SCscore	3.659	???
Fsp³	0.333	???
NPscore	0.688	???
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	0.416	???
MDCK Permeability	-3.1e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	5.618%	???
VD	0.84	???
BBB Penetration	-	???
Fu	76.686%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	++	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	--	???
Excretion
CL	1.353	???
T_1/2	0.231	???
Toxicity
hERG Blockers	---	???
H-HT	++	???
DILI	+++	???
AMES Toxicity	+++	???
FDAMDD	-	???
Skin Sensitization	+	???
Carcinogencity	++	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	-0.016	???
IGC₅₀	-0.415	???
LC₅₀FM	3.489	???
LC₅₀DM	9.771	???
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	5 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	2 alert(s)	???
Aquatic Toxicity Rule	1 alert(s)	???
NonBiodegradable Rule	2 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	--	???