Pangu Molecule Optimizer: C46H77NO17

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]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC

Optimized 10

CC[C@H]1OC(=O)C[C@@H](O)[C@H](OC[C@H]2O[C@H](C)[C@@H](C)[C@@H](O)[C@@H]2OC)[C@H]1c1cc(C)ccc1N(C)C

C26H41NO7

MolWeight

479.29

TPSA

97.69

logP

2.67

QED

0.58

SAscore

4.8

Similarity

0.31

CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](OC[C@H]2O[C@H](C)[C@@H](O)[C@@H](C)[C@@H]2OC)[C@@H]1/C=C/C(C)=O

C23H38O8

MolWeight

442.26

TPSA

111.52

logP

1.72

QED

0.45

SAscore

5.03

Similarity

0.31

CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@@H](N(C)C)[C@H]1c1ccco1

C21H33NO6

MolWeight

395.23

TPSA

81.37

logP

2.46

QED

0.77

SAscore

4.67

Similarity

0.28

$CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](OC[C@@H]2O[C@H](C)[C@@H](O)[C@H](C)[C@H]2OC)/C1=C\c1ccccc1$

C26H38O7

MolWeight

462.26

TPSA

94.45

logP

3.58

QED

0.63

SAscore

4.81

Similarity

0.28

CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)C(=O)O1

C14H22O7

MolWeight

302.14

TPSA

102.29

logP

0.1

QED

0.71

SAscore

4.66

Similarity

0.25

CC[C@H]1OC(=O)C[C@@H](O)[C@H](O[C@@H]2C[C@@](C)(O)[C@H](C)O2)[C@H]1c1ccccc1

C20H28O6

MolWeight

364.19

TPSA

85.22

logP

1.28

QED

0.8

SAscore

4.41

Similarity

0.25

CC[C@H]1OC(=O)C[C@@H](O)[C@H](OC[C@H]2CN(C)C(=O)[C@H](C)C[C@@H]2C)[C@H]1Oc1ccccc1

C24H35NO6

MolWeight

433.25

TPSA

85.3

logP

3.24

QED

0.69

SAscore

4.49

Similarity

0.25

CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](OC[CH]CN(C)C(=O)C(C)(C)OC)[C@@H]1c1ccc(F)cc1

C25H37FNO6

MolWeight

466.26

TPSA

85.3

logP

2.69

QED

0.44

SAscore

4.6

Similarity

0.24

CC[C@H]1OC(=O)C[C@@H](O)[C@H](OC[C@H]2CN(C)C(=O)[C@H](C)CN2C)[C@H]1c1cc(C)cc(OC)c1

C25H38N2O6

MolWeight

462.27

TPSA

88.54

logP

2.42

QED

0.65

SAscore

4.57

Similarity

0.24

$CC[C@H]1OC(=O)C[C@@H](O)[C@H](O[C@H]2C[C@H](C)OC(C)(C)[C@@H]2C)[C@H]1/C=C(\C)OC$

C21H36O6

MolWeight

384.25

TPSA

74.22

logP

3.31

QED

0.58

SAscore

5.05

Similarity

0.23

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	916.11	???
Molecular Refractivity (MR)	230.338	???
Volume	858	???
Density	1.068	???
pKa	6.915	???
Check Acid	base	???
nHA	18	???
nHD	5	???
nRot	13	???
nRing	4	???
MaxRing	16	???
nHet	18	???
fChar	0	???
nRig	37	???
Flexibility	0.351	???
Stereo Centers	21	???
TPSA	238.67	???
logS	-4.934	???
logP	1.834	???
Medicinal Chemistry
QED	0.131	???
SAscore	6.851	???
SCscore	2.956	???
Fsp³	0.848	???
NPscore	1.917	???
Lipinski Rule	Rejected	???
Pfizer Rule	Accepted	???
GSK Rule	Rejected	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	3 alert(s)	???
BMS Rule	1 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.132	???
MDCK Permeability	-1.5e-05	???
Pgp-inhibitor	--	???
Pgp-substrate	+++	???
HIA	-	???
F_20%	--	???
F_30%	--	???
Distribution
PPB	64.291%	???
VD	0.749	???
BBB Penetration	---	???
Fu	12.102%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	++	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	++	???
CYP3A4 substrate	-	???
Excretion
CL	3.361	???
T_1/2	0.0	???
Toxicity
hERG Blockers	--	???
H-HT	++	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	+	???
Skin Sensitization	---	???
Carcinogencity	++	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.012	???
IGC₅₀	1.516	???
LC₅₀FM	5.679	???
LC₅₀DM	3.047	???
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	1 alert(s)	???
NonGenotoxic Carcinogenicity Rule	1 alert(s)	???
Skin Sensitization Rule	6 alert(s)	???
Aquatic Toxicity Rule	1 alert(s)	???
NonBiodegradable Rule	3 alert(s)	???
SureChEMBL Rule	1 alert(s)	???
FAF-Drugs4 Rule	4 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	--	???
HIV inhibitor	---	???