Pangu Molecule Optimizer: C42H80NO8P

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.

CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

$CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C$

Optimized 10

$CCCCC/C=C\CNC(=O)CCCCCCCOP(=O)([O-])OCC[N+](C)(C)C$

C21H43N2O5P

MolWeight

434.29

TPSA

87.69

logP

2.88

QED

0.14

SAscore

3.62

Similarity

0.42

$CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CN1CCCC1=O)OP(=O)([O-])O$

C25H43NO7P-

MolWeight

500.28

TPSA

116.2

logP

5.18

QED

0.11

SAscore

3.9

Similarity

0.41

$CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](N)CO[PH]1(=O)([O-])NCCO1$

C23H44N2O6P-

MolWeight

475.29

TPSA

122.94

logP

3.62

QED

0.12

SAscore

4.31

Similarity

0.38

$CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H]([O-])c1nn[nH]n1$

C21H35N4O3-

MolWeight

391.27

TPSA

103.82

logP

4.28

QED

0.24

SAscore

3.57

Similarity

0.37

$CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](F)COC(=O)C1CC2CCN1C2=O$

C27H42FNO5

MolWeight

479.3

TPSA

72.91

logP

5.56

QED

0.14

SAscore

4.89

Similarity

0.37

$CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](C)N1CCOCC1=O$

C25H43NO4

MolWeight

421.32

TPSA

55.84

logP

5.98

QED

0.17

SAscore

3.3

Similarity

0.37

$CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H]([O-])C1CCOCC1$

C25H43O4-

MolWeight

407.32

TPSA

58.59

logP

5.8

QED

0.18

SAscore

3.46

Similarity

0.37

$CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCS(=O)(=O)NC1CC1$

C22H39NO4S

MolWeight

413.26

TPSA

72.47

logP

6.02

QED

0.19

SAscore

2.84

Similarity

0.36

$CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO)N1CCOCC1$

C25H45NO4

MolWeight

423.33

TPSA

59.0

logP

5.55

QED

0.19

SAscore

3.2

Similarity

0.36

$CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H]1OC(=O)CC1=O$

C23H36O5

MolWeight

392.26

TPSA

69.67

logP

5.32

QED

0.16

SAscore

3.37

Similarity

0.36

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	758.08	???
Molecular Refractivity (MR)	212.919	???
Volume	None	???
Density	None	???
pKa	4.729	???
Check Acid	acid	???
nHA	8	???
nHD	0	???
nRot	38	???
nRing	0	???
MaxRing	0	???
nHet	10	???
fChar	0	???
nRig	5	???
Flexibility	7.6	???
Stereo Centers	2	???
TPSA	111.19	???
logS	-3.446	???
logP	10.944	???
Medicinal Chemistry
QED	0.02	???
SAscore	4.239	???
SCscore	4.11	???
Fsp³	0.857	???
NPscore	0.759	???
Lipinski Rule	Rejected	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	0 alert(s)	???
BMS Rule	1 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.536	???
MDCK Permeability	-3.3e-06	???
Pgp-inhibitor	+++	???
Pgp-substrate	+++	???
HIA	---	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	93.421%	???
VD	0.21	???
BBB Penetration	---	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	-	???
CYP1A2 substrate	-	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	--	???
CYP3A4 substrate	---	???
Excretion
CL	2.225	???
T_1/2	0.999	???
Toxicity
hERG Blockers	+++	???
H-HT	-	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	+	???
Skin Sensitization	-	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	-0.097	???
IGC₅₀	2.39	???
LC₅₀FM	5.45	???
LC₅₀DM	4.52	???
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	1 alert(s)	???
Genotoxic Carcinogenicity Rule	0 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	1 alert(s)	???
Aquatic Toxicity Rule	1 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	---	???