Pangu Molecule Optimizer: C7H14NO6P

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[C@H](CP(=O)(O)[C@@H](N)CC(=O)O)C(=O)O

Optimized 10

C[C@H](CP(=O)(O)[C@@H](N)CC(=O)C(=O)O)C(=O)O

C8H14NO7P

MolWeight

267.05

TPSA

154.99

logP

-2.06

QED

0.35

SAscore

4.1

Similarity

0.76

C[C@H](CP(=O)(O)[C@@H](N)CC(=O)O)C(=O)OC[C@H](O)C1=CC=CC1

C14H22NO7P

MolWeight

347.11

TPSA

147.15

logP

-0.66

QED

0.35

SAscore

4.63

Similarity

0.51

C[C@H](CP(=O)(O)[C@@H](N)C1CCOC1=O)C(=O)O

C9H16NO6P

MolWeight

265.07

TPSA

126.92

logP

-1.17

QED

0.46

SAscore

4.44

Similarity

0.45

C9H18NO4P

MolWeight

235.1

TPSA

100.62

logP

-0.28

QED

0.62

SAscore

4.09

Similarity

0.44

C[C@H](CP(=O)(O)[C@@H](N)C(=O)[SH]1Cc2ccccc2C1)C(=O)O

C14H20NO5PS

MolWeight

345.08

TPSA

117.69

logP

-0.45

QED

0.47

SAscore

4.81

Similarity

0.39

C[C@H](CP(=O)(O)[C@@H](N)P1(=O)Cc2ccc(Cl)cc2O1)C(=O)O

C12H16ClNO6P2

MolWeight

367.01

TPSA

126.92

logP

0.98

QED

0.68

SAscore

4.77

Similarity

0.36

C[C@H](CP(=O)(O)[C@@H](N)c1ccc(C2CCCC2)cc1)C(=O)O

C16H24NO4P

MolWeight

325.14

TPSA

100.62

logP

2.52

QED

0.7

SAscore

3.54

Similarity

0.33

C[C@H](CP(=O)(O)[C@@H](C)C(N)(c1ccccc1)c1cccs1)C(=O)O

C17H22NO4PS

MolWeight

367.1

TPSA

100.62

logP

2.38

QED

0.65

SAscore

4.1

Similarity

0.29

C[C@H](C[PH]1(=O)(O)CC[C@@H]1C(=O)[C@H](N)Cc1ccccc1)C(=O)O

C16H24NO5P

MolWeight

341.14

TPSA

117.69

logP

0.72

QED

0.64

SAscore

4.49

Similarity

0.27

C[C@H](CP(=O)(O)[C@@H](N)c1ccc(C(=O)O)o1)c1ccco1

C13H16NO6P

MolWeight

313.07

TPSA

126.9

logP

0.87

QED

0.7

SAscore

4.06

Similarity

0.25

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	239.16	???
Molecular Refractivity (MR)	51.72	???
Volume	204	???
Density	1.172	???
pKa	7.837	???
Check Acid	acid	???
nHA	4	???
nHD	4	???
nRot	6	???
nRing	0	???
MaxRing	0	???
nHet	8	???
fChar	0	???
nRig	3	???
Flexibility	2.0	???
Stereo Centers	3	???
TPSA	137.92	???
logS	-0.228	???
logP	-0.263	???
Medicinal Chemistry
QED	0.468	???
SAscore	4.01	???
SCscore	3.618	???
Fsp³	0.714	???
NPscore	0.661	???
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	-0.11	???
MDCK Permeability	-3.4e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	--	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	13.205%	???
VD	0.354	???
BBB Penetration	-	???
Fu	92.998%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.79	???
T_1/2	0.25	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	--	???
AMES Toxicity	+++	???
FDAMDD	-	???
Skin Sensitization	++	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	--	???
Environmental Toxicity
Bioconcentration Factors	-0.596	???
IGC₅₀	0.475	???
LC₅₀FM	4.328	???
LC₅₀DM	9.763	???
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	---	???