Pangu Molecule Optimizer: C11H16ClO3P

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.

CC[C@@H](COc1ccccc1)O[P@@](C)(=O)Cl

Optimized 10

CC[C@@H](COc1ccccc1)O[P@@](C)(=O)Oc1csc(Cl)c1

C15H18ClO4PS

MolWeight

360.04

TPSA

44.76

logP

4.39

QED

0.58

SAscore

3.66

Similarity

0.61

CC[C@@H](COc1ccccc1)O[P@@](C)(=O)Sc1ccno1

C14H18NO4PS

MolWeight

327.07

TPSA

61.56

logP

3.76

QED

0.67

SAscore

3.88

Similarity

0.6

CC[C@@H](COc1ccccc1)O[P@@](C)(=O)c1ccccc1

C17H21O3P

MolWeight

304.12

TPSA

35.53

logP

3.8

QED

0.72

SAscore

3.11

Similarity

0.6

C11H15N4O4P

MolWeight

298.08

TPSA

99.36

logP

0.93

QED

0.77

SAscore

3.73

Similarity

0.58

CC[C@@H](COc1ccccc1)O[P@@](C)(=O)COc1ccc(Cl)c(Cl)c1

C18H21Cl2O4P

MolWeight

402.06

TPSA

44.76

logP

5.69

QED

0.47

SAscore

3.25

Similarity

0.54

CC[C@@H](COc1ccccc1)O[P@](C)(=O)OC[C@H]1OC(=O)N(C)C1=O

C16H22NO7P

MolWeight

371.11

TPSA

91.37

logP

2.58

QED

0.62

SAscore

4.01

Similarity

0.53

CC[C@@H](COc1ccccc1)Oc1onc(COP(C)(=O)Cl)c1C(=O)O

C16H19ClNO7P

MolWeight

403.06

TPSA

108.09

logP

3.89

QED

0.59

SAscore

3.89

Similarity

0.53

CC[C@@H](COc1ccccc1)O[P@@](=O)(O)OC[P@@](C)(=O)c1cccs1

C16H22O6P2S

MolWeight

404.06

TPSA

82.06

logP

3.59

QED

0.59

SAscore

4.02

Similarity

0.52

CC[C@@H](COc1ccccc1)OP(=O)(Cl)CN(CC)C(=O)C1OCCO1

C17H25ClNO6P

MolWeight

405.11

TPSA

74.3

logP

2.94

QED

0.55

SAscore

3.97

Similarity

0.52

CC[C@@H](COc1ccccc1)O[P@@](=O)(Cl)OCC(=O)N1CCOCC1

C16H23ClNO6P

MolWeight

391.1

TPSA

74.3

logP

2.78

QED

0.6

SAscore

3.38

Similarity

0.51

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	262.05	???
Molecular Refractivity (MR)	66.48	???
Volume	243.76	???
Density	1.08	???
Check Acid	base	???
nHA	3	???
nHD	0	???
nRot	6	???
nRing	1	???
MaxRing	6	???
nHet	5	???
fChar	0	???
nRig	7	???
Flexibility	0.86	???
Stereo Centers	2	???
TPSA	35.53	???
logS	-3.863	???
logP	3.087	???
Medicinal Chemistry
QED	0.73	???
SAscore	3.26	???
SCscore	2.621	???
Fsp³	0.45	???
NPscore	-0.34	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Accepted	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	1 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	1.404	???
MDCK Permeability	0.0	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	92.538%	???
VD	3.748	???
BBB Penetration	+++	???
Fu	22.211%	???
Metabolism
CYP1A2 inhibitor	+++	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	-	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	6.935	???
T_1/2	0.88	???
Toxicity
hERG Blockers	+++	???
H-HT	---	???
DILI	---	???
AMES Toxicity	+++	???
FDAMDD	+++	???
Skin Sensitization	+++	???
Carcinogencity	+++	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	2.046	???
IGC₅₀	1.489	???
LC₅₀FM	5.155	???
LC₅₀DM	6.696	???
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	2 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???