Pangu Molecule Optimizer: C10H18N2O8P2

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.

Cc1ncc(COP(=O)(O)O)c(CN[C@@H](C)P(=O)(O)O)c1O

Optimized 10

Cc1[nH]c2c(COP(=O)(O)O)cnc(C)c2c1CN[C@@H](C)P(=O)(O)O

C13H21N3O7P2

MolWeight

393.09

TPSA

165.0

logP

0.19

QED

0.38

SAscore

3.96

Similarity

0.68

Cc1ncc(COP(=O)(O)O)c(CN[C@@H](C)P(=O)(O)O)c1-c1ccco1

C14H20N2O8P2

MolWeight

406.07

TPSA

162.35

logP

0.42

QED

0.41

SAscore

3.76

Similarity

0.67

Cc1ncc(COP(=O)(O)O)c(CN[C@@H](C)C2=CP(=O)(O)O2)c1O

C12H18N2O8P2

MolWeight

380.05

TPSA

158.44

logP

-0.31

QED

0.44

SAscore

4.35

Similarity

0.64

Cc1ncc(COP(=O)(O)O)c(CN[C@@H](C)P(=O)(O)Oc2ccccc2)c1O

C16H22N2O8P2

MolWeight

432.09

TPSA

158.44

logP

1.77

QED

0.37

SAscore

3.81

Similarity

0.64

Cc1ncc(COP(=O)(O)O)c(CN[C@@H](C)[C@@H](C)c2ccc(O)cc2O)c1O

C18H25N2O7P

MolWeight

412.14

TPSA

152.37

logP

1.91

QED

0.36

SAscore

3.78

Similarity

0.55

Cc1ncc(COP(=O)(O)O)c(CN[C@@H](C)S(=O)(=O)N2CCOCC2)c1O

C14H24N3O8PS

MolWeight

425.1

TPSA

158.52

logP

-0.5

QED

0.41

SAscore

3.64

Similarity

0.55

C12H19N2O5P

MolWeight

302.1

TPSA

103.12

logP

1.21

QED

0.68

SAscore

2.91

Similarity

0.53

Cc1ncc(COP(=O)(O)O)c(CN[C@@H](C)c2nc3c(O)cccc3s2)c1O

C17H20N3O6PS

MolWeight

425.08

TPSA

145.03

logP

2.53

QED

0.36

SAscore

3.5

Similarity

0.52

Cc1ncc(C[C@H]2C[C@H](C)C2)c(O)c1CN[C@@H](C)P(=O)(O)O

C15H25N2O4P

MolWeight

328.16

TPSA

102.68

logP

1.78

QED

0.6

SAscore

3.7

Similarity

0.51

Cc1ncc(COP(=O)(O)O)c(CNC(=O)[C@@H](C)c2ccccc2Cl)c1O

C17H20ClN2O6P

MolWeight

414.07

TPSA

128.98

logP

2.52

QED

0.51

SAscore

3.2

Similarity

0.51

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	356.21	???
Molecular Refractivity (MR)	75.818	???
Volume	287	???
Density	1.241	???
pKa	5.204	???
Check Acid	acid	???
nHA	6	???
nHD	6	???
nRot	7	???
nRing	1	???
MaxRing	6	???
nHet	12	???
fChar	0	???
nRig	8	???
Flexibility	0.875	???
Stereo Centers	1	???
TPSA	169.44	???
logS	-1.182	???
logP	0.318	???
Medicinal Chemistry
QED	0.374	???
SAscore	3.738	???
SCscore	4.166	???
Fsp³	0.5	???
NPscore	0.462	???
Lipinski Rule	Rejected	???
Pfizer Rule	Accepted	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	1 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	-0.301	???
MDCK Permeability	1.1e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	++	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	52.157%	???
VD	0.323	???
BBB Penetration	--	???
Fu	63.633%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	++	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.416	???
T_1/2	0.957	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	---	???
AMES Toxicity	++	???
FDAMDD	++	???
Skin Sensitization	+	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.25	???
IGC₅₀	1.947	???
LC₅₀FM	4.474	???
LC₅₀DM	7.382	???
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	1 alert(s)	???
SureChEMBL Rule	1 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???