Pangu Molecule Optimizer: C11H23O5P

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](C[C@@H](C)CO)[C@H](O)[C@@H](C)C(=O)C[P@H](=O)O

Optimized 10

C[C@@H](C[C@@H](C)CO)[C@@H](O)[C@H](C)C(=O)CP(=O)(O)O

C11H23O6P

MolWeight

282.12

TPSA

115.06

logP

0.5

QED

0.48

SAscore

4.16

Similarity

0.66

C[C@@H](C[C@@H](C)CO)[C@H](O)[C@@H](C)C(=O)CP(=O)=O

C11H21O5P

MolWeight

264.11

TPSA

91.67

logP

0.69

QED

0.65

SAscore

4.54

Similarity

0.65

C[C@@H](C[C@@H](C)CO)[C@@H](O)[C@@H](C)C(=O)C[P@](=O)(O)C1=CC=C1

C15H25O5P

MolWeight

316.14

TPSA

94.83

logP

0.94

QED

0.57

SAscore

4.71

Similarity

0.56

C[C@@H](CO)C[C@@H](C)[C@H](O)[C@@H](C)C(=O)CS(=O)(=O)C1=CC=C1

C15H24O5S

MolWeight

316.13

TPSA

91.67

logP

0.76

QED

0.66

SAscore

4.31

Similarity

0.54

C[C@@H](C[C@@H](C)CO)[C@H](O)[C@@H](C)C(=O)C[P@@](=O)(O)c1cccs1

C15H25O5PS

MolWeight

348.12

TPSA

94.83

logP

1.02

QED

0.59

SAscore

4.57

Similarity

0.53

C[C@@H](C[C@@H](C)CO)[C@@H](O)[C@@H](C)C(=O)CS(=O)(=O)c1cccs1

C15H24O5S2

MolWeight

348.11

TPSA

91.67

logP

1.78

QED

0.71

SAscore

3.97

Similarity

0.51

CC(CC(=O)[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CO)=C1C=CC=C1

C18H28O3

MolWeight

292.2

TPSA

57.53

logP

2.88

QED

0.72

SAscore

4.4

Similarity

0.5

C[C@@H](C[C@@H](C)CO)[C@@H](O)[C@@H](C)C(=O)CS(=O)(=O)c1ccccc1

C17H26O5S

MolWeight

342.15

TPSA

91.67

logP

1.65

QED

0.71

SAscore

3.62

Similarity

0.49

C[C@@H](CO)C[C@@H](C)[C@@H](O)[C@@H](C)C(=O)c1ccccc1

C16H24O3

MolWeight

264.17

TPSA

57.53

logP

2.69

QED

0.74

SAscore

3.36

Similarity

0.47

C[C@@H](C[C@@H](C)CO)[C@@H](C)[C@H](O)C(=O)c1ccc(-c2nccs2)cc1

C19H25NO3S

MolWeight

347.16

TPSA

70.42

logP

3.22

QED

0.72

SAscore

3.72

Similarity

0.31

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	266.27	???
Molecular Refractivity (MR)	66.296	???
Volume	253	???
Density	1.052	???
pKa	7.443	???
Check Acid	acid	???
nHA	4	???
nHD	3	???
nRot	8	???
nRing	0	???
MaxRing	0	???
nHet	6	???
fChar	0	???
nRig	2	???
Flexibility	4.0	???
Stereo Centers	5	???
TPSA	94.83	???
logS	-0.695	???
logP	0.674	???
Medicinal Chemistry
QED	0.561	???
SAscore	4.847	???
SCscore	2.974	???
Fsp³	0.909	???
NPscore	1.209	???
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	0.638	???
MDCK Permeability	-2.7e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	43.871%	???
VD	1.243	???
BBB Penetration	-	???
Fu	76.051%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	-	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	1.199	???
T_1/2	0.996	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	++	???
Carcinogencity	++	???
Eye Corrosion	+	???
Eye Irritation	++	???
Environmental Toxicity
Bioconcentration Factors	-0.367	???
IGC₅₀	0.907	???
LC₅₀FM	4.1	???
LC₅₀DM	9.056	???
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	1 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	---	???