Pangu Molecule Optimizer: C11H17N5O8P+

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.

C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21

Optimized 10

C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)O)C[C@H]2P(=O)(O)O)c2nc(N)[nH]c(=O)c21

C11H18N5O9P2+

MolWeight

426.06

TPSA

214.1

logP

-2.26

QED

0.23

SAscore

4.98

Similarity

0.65

CC1=C[N+](C)=CN([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21

C14H21N5O8P+

MolWeight

418.11

TPSA

194.47

logP

-1.71

QED

0.23

SAscore

4.85

Similarity

0.61

CC1=Nc2c1[n+](C)cn2[C@@H]1O[C@H](COP(=O)(O)O)C(O)[C@H]1O

C11H17N3O7P+

MolWeight

334.08

TPSA

137.62

logP

-1.64

QED

0.39

SAscore

4.73

Similarity

0.59

C[N+]1=CN([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c2C1

C11H19N5O7P+

MolWeight

364.1

TPSA

177.4

logP

-2.05

QED

0.25

SAscore

4.85

Similarity

0.59

C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)O)C(O)[C@H]2O)c2ncccc21

C12H17N3O7P+

MolWeight

346.08

TPSA

138.15

logP

-2.07

QED

0.39

SAscore

4.29

Similarity

0.59

C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(-c3ccc(F)cc3)[nH]c21

C16H19FN4O7P+

MolWeight

429.1

TPSA

153.94

logP

-0.28

QED

0.27

SAscore

4.28

Similarity

0.56

C[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1n1c[n+](C)c2[nH]c(Cl)nc21

C11H17ClN4O6P+

MolWeight

367.06

TPSA

133.71

logP

-0.66

QED

0.44

SAscore

4.81

Similarity

0.55

C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H]2O)c2c1=C(N)N=2

C9H14N4O6P+

MolWeight

305.06

TPSA

143.41

logP

-2.35

QED

0.33

SAscore

4.9

Similarity

0.55

C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)O)C(O)[C@H]2O)c2nc(-c3ccccc3)sc21

C16H19N3O7PS+

MolWeight

428.07

TPSA

138.15

logP

0.33

QED

0.34

SAscore

4.31

Similarity

0.54

Cc1nc2c([nH]1)C=C[N+](C)=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O

C13H20N4O7P+

MolWeight

375.11

TPSA

151.38

logP

-1.21

QED

0.32

SAscore

4.96

Similarity

0.5

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	378.26	???
Molecular Refractivity (MR)	79.862	???
Volume	295	???
Density	1.282	???
pKa	5.686	???
Check Acid	acid	???
nHA	9	???
nHD	6	???
nRot	4	???
nRing	3	???
MaxRing	9	???
nHet	14	???
fChar	1	???
nRig	17	???
Flexibility	0.235	???
Stereo Centers	4	???
TPSA	197.03	???
logS	-1.818	???
logP	-3.14	???
Medicinal Chemistry
QED	0.233	???
SAscore	4.56	???
SCscore	3.629	???
Fsp³	0.545	???
NPscore	1.377	???
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	-0.106	???
MDCK Permeability	-4.4e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	---	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	42.814%	???
VD	0.838	???
BBB Penetration	---	???
Fu	43.290%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.319	???
T_1/2	0.838	???
Toxicity
hERG Blockers	---	???
H-HT	--	???
DILI	---	???
AMES Toxicity	+	???
FDAMDD	++	???
Skin Sensitization	-	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	-0.208	???
IGC₅₀	1.643	???
LC₅₀FM	4.045	???
LC₅₀DM	6.903	???
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	1 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???