Pangu Molecule Optimizer: C34H53NO11

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=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5

Optimized 10

C=CCN1CC[C@]23c4cccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOC)CC[C@@H]13

C28H43NO8

MolWeight

521.3

TPSA

88.08

logP

2.56

QED

0.23

SAscore

4.74

Similarity

0.61

C=CCN1CCOc2cccc(OCCOCCOCCOCCOCCOCCOC)c2[C@H]1C

C26H43NO8

MolWeight

497.3

TPSA

77.08

logP

2.37

QED

0.19

SAscore

3.41

Similarity

0.49

C=CCN1CC[C@]23CC[C@@H](OCCOCCOCCOCCOCC)[C@H]2C13

C21H37NO5

MolWeight

383.27

TPSA

49.39

logP

2.24

QED

0.3

SAscore

4.67

Similarity

0.44

C24H39NO7

MolWeight

453.27

TPSA

67.85

logP

2.75

QED

0.22

SAscore

2.88

Similarity

0.42

C=CCN1CC[C]2c3cccc(O)c3O[C@H]2[C@@H](OCCOCCOCCOCC)CC1

C24H36NO6

MolWeight

434.25

TPSA

69.62

logP

2.29

QED

0.38

SAscore

3.91

Similarity

0.39

C20H31NO6

MolWeight

381.22

TPSA

80.62

logP

1.86

QED

0.37

SAscore

3.4

Similarity

0.38

C=CCNCC1CC[C@H](OCCOCCOCCOC)[C@@H]2Oc3c(O)cccc3[C]12

C23H34NO6

MolWeight

420.24

TPSA

78.41

logP

1.78

QED

0.35

SAscore

4.22

Similarity

0.37

C=CCN1CC[C]2CC[C@@H](OCCOCCOCCOc3ccoc3C)[C@H]1C2

C22H34NO5

MolWeight

392.24

TPSA

53.3

logP

3.05

QED

0.38

SAscore

4.78

Similarity

0.35

C=CCN1CCOc2cccc(O)c2[C@H]1OCCOCCOCCOC1CCC1

C22H33NO6

MolWeight

407.23

TPSA

69.62

logP

3.36

QED

0.4

SAscore

3.46

Similarity

0.35

C=C1CC[C@H](OCCOCCOCCOCO)[C@@H]2c3c(O)cccc3OCCN2C1

C22H33NO7

MolWeight

423.23

TPSA

89.85

logP

1.59

QED

0.32

SAscore

3.98

Similarity

0.33

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	651.79	???
Molecular Refractivity (MR)	168.794	???
Volume	603	???
Density	1.081	???
pKa	6.537	???
Check Acid	base	???
nHA	12	???
nHD	2	???
nRot	24	???
nRing	5	???
MaxRing	0	???
nHet	12	???
fChar	0	???
nRig	23	???
Flexibility	1.043	???
Stereo Centers	5	???
TPSA	126.77	???
logS	-2.726	???
logP	1.864	???
Medicinal Chemistry
QED	0.125	???
SAscore	5.718	???
SCscore	4.338	???
Fsp³	0.765	???
NPscore	0.918	???
Lipinski Rule	Rejected	???
Pfizer Rule	Accepted	???
GSK Rule	Rejected	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	1 alert(s)	???
Absorption
Caco-2 Permeability	0.041	???
MDCK Permeability	-1.9e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	-	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	68.399%	???
VD	0.726	???
BBB Penetration	+	???
Fu	32.846%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	--	???
CYP2C9 inhibitor	--	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	--	???
CYP3A4 substrate	+++	???
Excretion
CL	2.512	???
T_1/2	0.667	???
Toxicity
hERG Blockers	++	???
H-HT	-	???
DILI	---	???
AMES Toxicity	+	???
FDAMDD	+++	???
Skin Sensitization	--	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.534	???
IGC₅₀	1.483	???
LC₅₀FM	4.712	???
LC₅₀DM	5.217	???
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	3 alert(s)	???
NonGenotoxic Carcinogenicity Rule	1 alert(s)	???
Skin Sensitization Rule	3 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	3 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	+	???
HIV inhibitor	---	???