Pangu Molecule Optimizer: C22H36N2O6

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.

CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)N[C@@H](C(N)=O)C(C)C)CO2

Optimized 10

CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)N[C@@H](C(N)=O)c1ccccc1C)CO2

C26H36N2O6

MolWeight

472.26

TPSA

115.71

logP

3.15

QED

0.44

SAscore

4.98

Similarity

0.68

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

C18H30N2O5

MolWeight

354.22

TPSA

103.18

logP

1.44

QED

0.51

SAscore

4.47

Similarity

0.68

CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)NC1CN(C(C)=O)C1)CO2

C22H34N2O6

MolWeight

422.24

TPSA

92.93

logP

2.11

QED

0.52

SAscore

4.98

Similarity

0.66

CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)NS(=O)(=O)C1=CC=C(C(N)=O)C1)CO2

C23H32N2O8S

MolWeight

496.19

TPSA

149.85

logP

1.92

QED

0.38

SAscore

5.46

Similarity

0.61

C=C1CC[C@@H](OC(=O)N[C@@H](C)C(N)=O)[C@@H](OC)[C@@H]1[C@@]1(C)O[C@@H]1CC=C(C)C

C20H32N2O5

MolWeight

380.23

TPSA

103.18

logP

2.16

QED

0.52

SAscore

4.6

Similarity

0.58

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

C19H31NO4

MolWeight

337.23

TPSA

60.09

logP

2.44

QED

0.6

SAscore

4.91

Similarity

0.56

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

C20H34N2O5

MolWeight

382.25

TPSA

103.18

logP

2.57

QED

0.47

SAscore

4.43

Similarity

0.55

CO[C@@H]1[C@@H](OC(=O)NC2(C(N)=O)CC2)CC[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C

C19H30N2O5

MolWeight

366.22

TPSA

103.18

logP

1.87

QED

0.53

SAscore

4.51

Similarity

0.55

CO[C@@H]1C[C@@H](OC(=O)N[C@H](CC(C)C)C2CC2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C

C22H37NO4

MolWeight

379.27

TPSA

60.09

logP

4.09

QED

0.47

SAscore

4.58

Similarity

0.5

CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]12CC[C@H](OC(=O)N[C@@H](C)C#N)C2

C20H30N2O4

MolWeight

362.22

TPSA

83.88

logP

2.54

QED

0.58

SAscore

5.37

Similarity

0.5

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	424.54	???
Molecular Refractivity (MR)	110.755	???
Volume	408	???
Density	1.041	???
pKa	5.941	???
Check Acid	base	???
nHA	6	???
nHD	2	???
nRot	8	???
nRing	3	???
MaxRing	6	???
nHet	8	???
fChar	0	???
nRig	15	???
Flexibility	0.533	???
Stereo Centers	7	???
TPSA	115.71	???
logS	-4.199	???
logP	2.299	???
Medicinal Chemistry
QED	0.456	???
SAscore	5.008	???
SCscore	3.613	???
Fsp³	0.818	???
NPscore	2.119	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	0 alert(s)	???
BMS Rule	1 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.624	???
MDCK Permeability	-9.8e-07	???
Pgp-inhibitor	---	???
Pgp-substrate	++	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	61.531%	???
VD	1.011	???
BBB Penetration	--	???
Fu	27.039%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	++	???
Excretion
CL	0.914	???
T_1/2	0.992	???
Toxicity
hERG Blockers	-	???
H-HT	+	???
DILI	-	???
AMES Toxicity	+++	???
FDAMDD	---	???
Skin Sensitization	--	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.819	???
IGC₅₀	1.432	???
LC₅₀FM	5.903	???
LC₅₀DM	8.039	???
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	6 alert(s)	???
NonGenotoxic Carcinogenicity Rule	1 alert(s)	???
Skin Sensitization Rule	3 alert(s)	???
Aquatic Toxicity Rule	2 alert(s)	???
NonBiodegradable Rule	2 alert(s)	???
SureChEMBL Rule	2 alert(s)	???
FAF-Drugs4 Rule	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???