Pangu Molecule Optimizer: C47H72NO10P

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=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCC(N)C(=O)O

$CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCC(N)C(=O)O$

Optimized 10

$CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(N)COC(=O)CCCS(=O)(=O)O$

C27H43NO7S

MolWeight

525.28

TPSA

132.99

logP

4.93

QED

0.09

SAscore

3.81

Similarity

0.46

$CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(C)c1ccccc1$

C29H40O2

MolWeight

420.3

TPSA

26.3

logP

8.48

QED

0.15

SAscore

3.41

Similarity

0.36

$CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC1(O)CNC1=O$

C24H35NO4

MolWeight

401.26

TPSA

75.63

logP

4.27

QED

0.19

SAscore

3.98

Similarity

0.36

$CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC1(O)CCSC1$

C25H38O3S

MolWeight

418.25

TPSA

46.53

logP

6.26

QED

0.19

SAscore

3.98

Similarity

0.35

$CC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(O)CO[C@H]1CC1CO$

C24H38O5

MolWeight

406.27

TPSA

75.99

logP

4.03

QED

0.21

SAscore

4.15

Similarity

0.34

$CC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(N)C1NC(=O)CO1$

C22H34N2O4

MolWeight

390.25

TPSA

90.65

logP

3.33

QED

0.27

SAscore

4.27

Similarity

0.33

$CC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(N)C1=CC=CC1$

C24H35NO2

MolWeight

369.27

TPSA

52.32

logP

6.0

QED

0.24

SAscore

3.88

Similarity

0.32

$CC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(N)c1ccco1$

C23H33NO3

MolWeight

371.25

TPSA

65.46

logP

6.02

QED

0.25

SAscore

3.55

Similarity

0.32

$CC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(N)c1cccnc1$

C24H34N2O2

MolWeight

382.26

TPSA

65.21

logP

5.04

QED

0.26

SAscore

3.46

Similarity

0.32

$CC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(O)c1cccs1$

C23H32O3S

MolWeight

388.21

TPSA

46.53

logP

6.21

QED

0.23

SAscore

3.53

Similarity

0.32

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	842.06	???
Molecular Refractivity (MR)	239.417	???
Volume	None	???
Density	None	???
pKa	6.201	???
Check Acid	acid	???
nHA	9	???
nHD	3	???
nRot	37	???
nRing	0	???
MaxRing	0	???
nHet	12	???
fChar	0	???
nRig	14	???
Flexibility	2.643	???
Stereo Centers	3	???
TPSA	171.68	???
logS	-4.198	???
logP	11.22	???
Medicinal Chemistry
QED	0.024	???
SAscore	5.001	???
SCscore	4.544	???
Fsp³	0.511	???
NPscore	0.834	???
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	0.557	???
MDCK Permeability	-1.6e-06	???
Pgp-inhibitor	+++	???
Pgp-substrate	+++	???
HIA	--	???
F_20%	--	???
F_30%	--	???
Distribution
PPB	96.731%	???
VD	0.16	???
BBB Penetration	---	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	--	???
CYP1A2 substrate	-	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	-	???
CYP3A4 substrate	--	???
Excretion
CL	1.781	???
T_1/2	0.934	???
Toxicity
hERG Blockers	++	???
H-HT	+	???
DILI	--	???
AMES Toxicity	+++	???
FDAMDD	+	???
Skin Sensitization	--	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	-0.53	???
IGC₅₀	2.337	???
LC₅₀FM	5.269	???
LC₅₀DM	3.997	???
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	--	???