Pangu Molecule Optimizer: C6H10N4O4

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.

OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nnnn21

Optimized 10

OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)c2nnnn2[C@H]1C(F)(F)F

C9H13F3N4O5

MolWeight

314.08

TPSA

144.75

logP

-1.39

QED

0.38

SAscore

4.63

Similarity

0.55

OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nnnn2[C@H]1c1ccncc1

C12H15N5O4

MolWeight

293.11

TPSA

137.41

logP

-1.69

QED

0.5

SAscore

4.26

Similarity

0.52

OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nnnn2[C@H]1c1csc(C(F)F)c1

C12H14F2N4O4S

MolWeight

348.07

TPSA

124.52

logP

0.08

QED

0.6

SAscore

4.81

Similarity

0.49

OC[C@H]1[C@H](CCc2[nH]ncc2F)n2nnnc2[C@@H](O)[C@@H]1O

C11H15FN6O3

MolWeight

298.12

TPSA

132.97

logP

-0.97

QED

0.55

SAscore

4.75

Similarity

0.47

OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(-c3ccccc3)nn21

C13H15N3O4

MolWeight

277.11

TPSA

111.63

logP

0.2

QED

0.57

SAscore

3.75

Similarity

0.45

OC[C@@H]1[C@@H](O)[C@H](O)c2nnnn2[C@H]1c1ccc(Cl)c(F)c1

C12H12ClFN4O3

MolWeight

314.06

TPSA

104.29

logP

0.17

QED

0.72

SAscore

4.11

Similarity

0.43

OC[C@@H]1[C@@H](O)[C@H](O)c2nnnn2[C@H]1COC[C@H]1c2cccc(F)c2[C@@H]1O

C16H19FN4O5

MolWeight

366.13

TPSA

133.75

logP

0.09

QED

0.54

SAscore

4.82

Similarity

0.42

OC[C@H]1[C@H](OC[C@@H](O)c2ccc(F)c(F)c2)n2nnnc2[C@@H](O)[C@@H]1O

C14H16F2N4O5

MolWeight

358.11

TPSA

133.75

logP

-0.4

QED

0.55

SAscore

4.41

Similarity

0.39

OC[C@@H]1[C@@H](O)[C@H](O)c2nnnn2[C@H]1c1ccc(O)c(F)c1-c1ccccc1

C18H17FN4O4

MolWeight

372.12

TPSA

124.52

logP

1.06

QED

0.54

SAscore

4.1

Similarity

0.36

OC[C@H]1c2cccnc2[C@H](O)[C@@H](O)[C@@H]1O

C10H13NO4

MolWeight

211.08

TPSA

93.81

logP

-1.12

QED

0.47

SAscore

4.07

Similarity

0.34

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	202.17	???
Molecular Refractivity (MR)	40.913	???
Volume	163	???
Density	1.24	???
pKa	7.543	???
Check Acid	base	???
nHA	8	???
nHD	4	???
nRot	1	???
nRing	2	???
MaxRing	9	???
nHet	8	???
fChar	0	???
nRig	10	???
Flexibility	0.1	???
Stereo Centers	4	???
TPSA	124.52	???
logS	-0.699	???
logP	-3.025	???
Medicinal Chemistry
QED	0.382	???
SAscore	4.224	???
SCscore	3.353	???
Fsp³	0.833	???
NPscore	-0.147	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	0 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	-0.393	???
MDCK Permeability	-5.0e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	20.077%	???
VD	1.094	???
BBB Penetration	--	???
Fu	93.034%	???
Metabolism
CYP1A2 inhibitor	--	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	-	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.817	???
T_1/2	0.111	???
Toxicity
hERG Blockers	---	???
H-HT	++	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	-	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.061	???
IGC₅₀	-1.195	???
LC₅₀FM	3.198	???
LC₅₀DM	8.784	???
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	0 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	--	???
HIV inhibitor	---	???