Pangu Molecule Optimizer: C10H14N5O8P

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.

Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1

Optimized 10

Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1

C10H13N5O5

MolWeight

283.09

TPSA

159.25

logP

-1.67

QED

0.41

SAscore

3.91

Similarity

0.74

Cc1cc2[nH]c(=O)n([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c2nc1N

C12H17N4O7P

MolWeight

360.08

TPSA

172.92

logP

-0.8

QED

0.44

SAscore

4.03

Similarity

0.65

Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](COC(=O)c3ccccc3)O2)c(=O)[nH]1

C17H17N5O6

MolWeight

387.12

TPSA

165.32

logP

-0.12

QED

0.43

SAscore

3.63

Similarity

0.6

CCOP(=O)(O)OC[C@H]1O[C@@H](n2c(=O)[nH]c3c(=O)ccc(N)nc32)C[C@@H]1O

C14H19N4O8P

MolWeight

402.09

TPSA

178.99

logP

-0.86

QED

0.46

SAscore

4.29

Similarity

0.58

Nc1cc(F)c2[nH]c(=O)n([C@H]3C[C@H](O)[C@@H](COP(=O)(O)C4CC4)O3)c2n1

C14H18FN4O6P

MolWeight

388.09

TPSA

152.69

logP

0.09

QED

0.54

SAscore

4.62

Similarity

0.56

Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](C3CCOP(=O)(O)O3)O2)c(=O)[nH]1

C12H16N5O8P

MolWeight

389.07

TPSA

194.78

logP

-1.99

QED

0.38

SAscore

4.84

Similarity

0.54

Nc1nc2c([nH]c(=O)n2[CH]C2O[C@H](c3ccc(COP(=O)(O)O)cc3)[C@H]2O)c(=O)[nH]1

C16H17N5O8P

MolWeight

438.08

TPSA

205.78

logP

-0.6

QED

0.26

SAscore

4.35

Similarity

0.48

Nc1cc(C2CC2)c2[nH]c(=O)n([C@H]3C[C@H](O)[C@@H](COC(F)(F)F)O3)c2n1

C15H17F3N4O4

MolWeight

374.12

TPSA

115.39

logP

1.07

QED

0.74

SAscore

4.21

Similarity

0.45

Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)C2)c2ccccc12

C16H19N4O6P

MolWeight

394.1

TPSA

163.69

logP

0.4

QED

0.41

SAscore

3.95

Similarity

0.44

COc1cc(COP(=O)(O)O)ccc1-n1c(=O)[nH]c2c(=O)[nH]c(N)nc21

C13H14N5O7P

MolWeight

383.06

TPSA

185.55

logP

-0.12

QED

0.37

SAscore

2.83

Similarity

0.43

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	363.22	???
Molecular Refractivity (MR)	77.917	???
Volume	277	???
Density	1.311	???
pKa	6.211	???
Check Acid	acid	???
nHA	9	???
nHD	6	???
nRot	4	???
nRing	3	???
MaxRing	9	???
nHet	14	???
fChar	0	???
nRig	18	???
Flexibility	0.222	???
Stereo Centers	3	???
TPSA	205.78	???
logS	-2.368	???
logP	-2.247	???
Medicinal Chemistry
QED	0.322	???
SAscore	4.094	???
SCscore	4.165	???
Fsp³	0.5	???
NPscore	0.752	???
Lipinski Rule	Rejected	???
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	-0.253	???
MDCK Permeability	-2.7e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	-	???
HIA	+	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	42.838%	???
VD	0.752	???
BBB Penetration	--	???
Fu	48.684%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.363	???
T_1/2	0.981	???
Toxicity
hERG Blockers	--	???
H-HT	-	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	+	???
Carcinogencity	++	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	-0.241	???
IGC₅₀	1.331	???
LC₅₀FM	3.773	???
LC₅₀DM	7.203	???
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	0 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???