Pangu Molecule Optimizer: C23H28O8

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.

COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C

Optimized 10

C23H28O8

MolWeight

432.18

TPSA

109.11

logP

2.85

QED

0.53

SAscore

4.63

Similarity

1.0

COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]21c1ccoc1

C26H28O9

MolWeight

484.17

TPSA

122.25

logP

3.02

QED

0.47

SAscore

4.96

Similarity

0.74

COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2N3C[C@@H](c4ccoc4)OC(=O)[C@@H]3CC[C@@]12C

C21H25NO8

MolWeight

419.16

TPSA

112.35

logP

1.14

QED

0.53

SAscore

4.71

Similarity

0.7

COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C]3C[C@@H](c4ccoc4)OC(=O)[C@@H]3CC[C@@]12C

C22H25O8

MolWeight

417.15

TPSA

109.11

logP

1.48

QED

0.55

SAscore

4.83

Similarity

0.7

COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[CH][C@@]1(C)C1CC[C@@]2(C)C[C@@H](c3ccoc3)OC(=O)[C@@H]2C1

C25H31O8

MolWeight

459.2

TPSA

109.11

logP

3.23

QED

0.5

SAscore

5.0

Similarity

0.68

COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2C3(C)COC(=O)[C@@H]3CC[C@]21C

C18H24O7

MolWeight

352.15

TPSA

95.97

logP

1.04

QED

0.55

SAscore

4.41

Similarity

0.67

COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2C(=O)N3C[C@@H](c4ccoc4)OC(=O)[C@@H]3CC[C@@]12C

C22H25NO9

MolWeight

447.15

TPSA

129.42

logP

1.44

QED

0.38

SAscore

4.65

Similarity

0.66

COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2C3C(c4ccoc4)OC(=O)[C@@H]3CC[C@@]12C

C21H24O8

MolWeight

404.15

TPSA

109.11

logP

1.46

QED

0.56

SAscore

4.75

Similarity

0.65

COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2C[C@H](c3ccoc3)OC(=O)[CH]CC[C@@]12C

C21H25O8

MolWeight

405.15

TPSA

109.11

logP

1.51

QED

0.56

SAscore

5.11

Similarity

0.65

COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2C(C)OC(=O)N3C[C@@H](c4ccoc4)OC(=O)[C@@H]3CC[C@]21C

C24H29NO10

MolWeight

491.18

TPSA

138.65

logP

1.9

QED

0.46

SAscore

5.3

Similarity

0.63

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	432.47	???
Molecular Refractivity (MR)	105.27	???
Volume	381	???
Density	1.135	???
pKa	5.806	???
Check Acid	base	???
nHA	8	???
nHD	0	???
nRot	3	???
nRing	4	???
MaxRing	14	???
nHet	8	???
fChar	0	???
nRig	25	???
Flexibility	0.12	???
Stereo Centers	7	???
TPSA	109.11	???
logS	-3.682	???
logP	3.0	???
Medicinal Chemistry
QED	0.53	???
SAscore	4.625	???
SCscore	3.093	???
Fsp³	0.652	???
NPscore	2.977	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.675	???
MDCK Permeability	2.4e-05	???
Pgp-inhibitor	++	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	-	???
F_30%	-	???
Distribution
PPB	77.041%	???
VD	1.339	???
BBB Penetration	---	???
Fu	3.009%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	-	???
CYP2C9 inhibitor	--	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	-	???
CYP3A4 substrate	---	???
Excretion
CL	1.001	???
T_1/2	0.818	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	-	???
Skin Sensitization	--	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	1.178	???
IGC₅₀	1.453	???
LC₅₀FM	6.396	???
LC₅₀DM	8.05	???
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	3 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???