Pangu Molecule Optimizer: C7H14N2O4

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.

N[C@@H](CCCCNC(=O)O)C(=O)O

Optimized 10

C10H18N2O6

MolWeight

262.12

TPSA

138.95

logP

-1.92

QED

0.42

SAscore

2.59

Similarity

0.61

N[C@@H](CCCCNC(=O)O)C(=O)OC1C[C@H]2C[C@@H]2C1

C13H22N2O4

MolWeight

270.16

TPSA

101.65

logP

0.76

QED

0.47

SAscore

3.54

Similarity

0.5

N[C@@H](CCCCNC(=O)O)C(=O)ON[C@H](CCc1cc[nH]c1)C(=O)O

C15H24N4O6

MolWeight

356.17

TPSA

166.77

logP

-0.21

QED

0.23

SAscore

3.72

Similarity

0.45

N[C@@H](CCCCNC(=O)O)CC1CCC(C(=O)NC(=O)O)C1

C14H25N3O5

MolWeight

315.18

TPSA

141.75

logP

0.76

QED

0.43

SAscore

3.6

Similarity

0.45

N[C@@H](CCCCNC(=O)O)C(=O)ON[C@@H](CC1CC1)C1CC1

C15H27N3O4

MolWeight

313.2

TPSA

113.68

logP

1.14

QED

0.34

SAscore

3.62

Similarity

0.45

N[C@@H](CCCCNC(=O)O)C(=O)ONCCCc1ccc(Cl)cc1

C16H24ClN3O4

MolWeight

357.15

TPSA

113.68

logP

1.35

QED

0.36

SAscore

2.89

Similarity

0.4

N[C@@H](CCCCC(=O)O)C(=O)ON[C@@]1(CCCCNC(=O)O)C[C@@H]2CC[C@H]1C2

C19H33N3O6

MolWeight

399.24

TPSA

150.98

logP

1.75

QED

0.23

SAscore

4.91

Similarity

0.38

C[C@@H](CCCCNC(=O)O)C(=O)ON[C@@H](CC1=CC=C[SH]1C)C(=O)O

C16H26N2O6S

MolWeight

374.15

TPSA

124.96

logP

1.25

QED

0.21

SAscore

4.77

Similarity

0.38

N[C@@H](CCCCNC(=O)O)C(=O)ON[C@@H](CCCc1cccs1)C1CC1

C18H29N3O4S

MolWeight

383.19

TPSA

113.68

logP

2.25

QED

0.31

SAscore

3.62

Similarity

0.37

N[C@@H](CCCCC(=O)O)C(=O)NCCCC1NC=CC=C1Cl

C15H24ClN3O3

MolWeight

329.15

TPSA

104.45

logP

0.35

QED

0.45

SAscore

3.63

Similarity

0.36

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	190.2	???
Molecular Refractivity (MR)	45.49	???
Volume	177	???
Density	1.075	???
pKa	9.332	???
Check Acid	acid	???
nHA	3	???
nHD	4	???
nRot	6	???
nRing	0	???
MaxRing	0	???
nHet	6	???
fChar	0	???
nRig	2	???
Flexibility	3.0	???
Stereo Centers	1	???
TPSA	112.65	???
logS	-1.169	???
logP	-0.164	???
Medicinal Chemistry
QED	0.434	???
SAscore	2.502	???
SCscore	1.779	???
Fsp³	0.714	???
NPscore	0.654	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Accepted	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	0 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.224	???
MDCK Permeability	-2.6e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	2.974%	???
VD	0.648	???
BBB Penetration	-	???
Fu	96.697%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.778	???
T_1/2	0.007	???
Toxicity
hERG Blockers	---	???
H-HT	-	???
DILI	--	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	+	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	--	???
Environmental Toxicity
Bioconcentration Factors	-0.019	???
IGC₅₀	-0.928	???
LC₅₀FM	3.475	???
LC₅₀DM	9.43	???
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	0 alert(s)	???
Skin Sensitization Rule	0 alert(s)	???
Aquatic Toxicity Rule	1 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	--	???
HIV inhibitor	---	???