Pangu Molecule Optimizer: C14H26N2O8

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)NCCCCCC(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

Optimized 10

COC(=O)NCCCCCC(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1C(C)(C)C

C18H34N2O7

MolWeight

390.24

TPSA

137.35

logP

0.96

QED

0.37

SAscore

3.94

Similarity

0.76

COC(=O)NCCCCCC(=O)N[C@H]1C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H](CO)O1

C16H30N2O7

MolWeight

362.21

TPSA

137.35

logP

0.15

QED

0.37

SAscore

3.9

Similarity

0.73

COC(=O)NCCCCCC(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1c1ccccc1

C20H30N2O7

MolWeight

410.21

TPSA

137.35

logP

0.77

QED

0.37

SAscore

3.7

Similarity

0.68

COC(=O)NCCCCCC(=O)N[C@H]1[CH][C@@H](O)[C@@H](CO)O1

C13H23N2O6

MolWeight

303.16

TPSA

117.12

logP

-0.76

QED

0.44

SAscore

3.9

Similarity

0.64

COC(=O)NCCc1ccccc1CCC(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

C19H28N2O8

MolWeight

412.18

TPSA

157.58

logP

-0.71

QED

0.3

SAscore

3.69

Similarity

0.63

COC(=O)NCCCCCC(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H]1c1ccc(F)cc1

C19H27FN2O6

MolWeight

398.19

TPSA

117.12

logP

1.51

QED

0.46

SAscore

3.61

Similarity

0.61

COC(=O)NCCCCCC(=O)N[C@@H]1O[C@H](CO)[C@@H]2CCCC[C@@H]12

C17H30N2O5

MolWeight

342.22

TPSA

96.89

logP

1.75

QED

0.58

SAscore

3.74

Similarity

0.6

COC(=O)NCCCCCC(=O)N[C@H]1C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)[C@H]2CC[C@H]1C2

C20H34N2O8

MolWeight

430.23

TPSA

146.58

logP

0.55

QED

0.3

SAscore

4.9

Similarity

0.6

COC(=O)NCCCCCC(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@@H]2C=CC=C1C2

C18H28N2O6

MolWeight

368.19

TPSA

117.12

logP

1.25

QED

0.47

SAscore

4.87

Similarity

0.59

C11H21NO5

MolWeight

247.14

TPSA

88.02

logP

0.51

QED

0.55

SAscore

3.31

Similarity

0.56

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	350.37	???
Molecular Refractivity (MR)	80.786	???
Volume	317	???
Density	1.105	???
pKa	7.724	???
Check Acid	base	???
nHA	8	???
nHD	6	???
nRot	8	???
nRing	1	???
MaxRing	6	???
nHet	10	???
fChar	0	???
nRig	8	???
Flexibility	1.0	???
Stereo Centers	5	???
TPSA	157.58	???
logS	-0.568	???
logP	-2.181	???
Medicinal Chemistry
QED	0.27	???
SAscore	3.65	???
SCscore	3.516	???
Fsp³	0.857	???
NPscore	0.619	???
Lipinski Rule	Rejected	???
Pfizer Rule	Accepted	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	0 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	-0.503	???
MDCK Permeability	-3.3e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	---	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	42.404%	???
VD	0.877	???
BBB Penetration	---	???
Fu	62.405%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.274	???
T_1/2	0.071	???
Toxicity
hERG Blockers	---	???
H-HT	-	???
DILI	++	???
AMES Toxicity	---	???
FDAMDD	--	???
Skin Sensitization	+	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	-0.078	???
IGC₅₀	0.971	???
LC₅₀FM	3.483	???
LC₅₀DM	6.185	???
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	1 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	0 alert(s)	???
Aquatic Toxicity Rule	1 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	---	???