Pangu Molecule Optimizer: C13H17N2O8P

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.

COc1ccc2c(c1)ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O

Optimized 10

COc1ccc2c(c1)ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H](O)[C@H]1O

C14H19N2O9P

MolWeight

390.08

TPSA

163.73

logP

-0.88

QED

0.41

SAscore

3.82

Similarity

0.93

COc1ccc2c(c1)ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@H]1C

C13H17N2O6P

MolWeight

328.08

TPSA

103.04

logP

1.17

QED

0.8

SAscore

3.61

Similarity

0.76

COc1ccc2c(c1)ncn2[C@@H]1CC[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O1

C15H21N2O8P

MolWeight

388.1

TPSA

143.5

logP

0.23

QED

0.54

SAscore

3.85

Similarity

0.75

COc1ccc2c(c1)ncn2[C@@H]1[CH][C@H](O)[C@@H](COP(=O)(O)O)O1

C13H16N2O7P

MolWeight

343.07

TPSA

123.27

logP

-0.22

QED

0.68

SAscore

4.07

Similarity

0.71

COc1ccc2c(c1)ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1N1CCOCC1

C17H24N3O8P

MolWeight

429.13

TPSA

135.74

logP

0.67

QED

0.54

SAscore

3.96

Similarity

0.68

COc1ccc2c(c1)ncn2[C@H]1O[C@H](COP(=O)(O)O)C(=O)S[C@H]1O

C13H15N2O8PS

MolWeight

390.03

TPSA

140.34

logP

0.0

QED

0.62

SAscore

4.18

Similarity

0.67

COc1ccc2c(c1)ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1Oc1ccccc1

C19H21N2O8P

MolWeight

436.1

TPSA

132.5

logP

1.71

QED

0.47

SAscore

3.69

Similarity

0.66

COc1ccc2c(c1)ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](OC(C)=O)C1=O

C16H19N2O10P

MolWeight

430.08

TPSA

166.64

logP

0.45

QED

0.41

SAscore

4.13

Similarity

0.65

COc1ccc2c(c1)ncn2[C@H]1O[C@H](COP(=O)(O)Oc2ccc(CCO)cc2)[C@@H](O)[C@H]1O

C21H25N2O9P

MolWeight

480.13

TPSA

152.73

logP

1.66

QED

0.33

SAscore

3.87

Similarity

0.64

COc1ccc2c(c1)ncn2[C@H]1O[C@H](COP(=O)(O)O)C[C@H](c2ccc(O)cc2)[C@H]1O

C20H23N2O8P

MolWeight

450.12

TPSA

143.5

logP

2.0

QED

0.42

SAscore

3.89

Similarity

0.61

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	360.26	???
Molecular Refractivity (MR)	80.205	???
Volume	288	???
Density	1.251	???
pKa	5.045	???
Check Acid	acid	???
nHA	8	???
nHD	4	???
nRot	5	???
nRing	3	???
MaxRing	9	???
nHet	11	???
fChar	0	???
nRig	16	???
Flexibility	0.312	???
Stereo Centers	4	???
TPSA	143.5	???
logS	-1.741	???
logP	-0.227	???
Medicinal Chemistry
QED	0.532	???
SAscore	3.652	???
SCscore	3.457	???
Fsp³	0.462	???
NPscore	0.822	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	2 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.261	???
MDCK Permeability	1.3e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	53.493%	???
VD	1.25	???
BBB Penetration	--	???
Fu	39.515%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	-	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.548	???
T_1/2	0.891	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	+	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.211	???
IGC₅₀	1.72	???
LC₅₀FM	4.193	???
LC₅₀DM	7.573	???
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	0 alert(s)	???
FAF-Drugs4 Rule	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???