Pangu Molecule Optimizer: C22H28O2

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#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC

Optimized 10

C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21C(=O)OCC

C23H28O4

MolWeight

368.2

TPSA

63.6

logP

2.93

QED

0.46

SAscore

4.85

Similarity

0.73

C22H26O2

MolWeight

322.19

TPSA

37.3

logP

2.8

QED

0.59

SAscore

5.03

Similarity

0.68

C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CCC=C1C(=O)N(CC)C1=O

C28H33NO4

MolWeight

447.24

TPSA

74.68

logP

3.55

QED

0.23

SAscore

5.05

Similarity

0.67

C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21c1ccc(CC)cc1

C28H32O2

MolWeight

400.24

TPSA

37.3

logP

4.74

QED

0.55

SAscore

4.67

Similarity

0.65

C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CCOC1C=CC(=O)C=C1

C28H32O4

MolWeight

432.23

TPSA

63.6

logP

3.53

QED

0.54

SAscore

5.31

Similarity

0.65

C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21C(=O)N(C)C1CCOC1

C26H33NO4

MolWeight

423.24

TPSA

66.84

logP

2.65

QED

0.55

SAscore

5.13

Similarity

0.6

C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=O)C[C@@]21N1C(=C)[C@@H](CC)OC1=O

C25H29NO5

MolWeight

423.2

TPSA

83.91

logP

3.13

QED

0.69

SAscore

5.33

Similarity

0.59

C#C[C@]1(O)CC[C@@H]2[C]1CC(=C)[C@H]1[C@H]2CCC2=CC(=O)CC[C@@H]21

C20H23O2

MolWeight

295.17

TPSA

37.3

logP

1.65

QED

0.55

SAscore

5.08

Similarity

0.59

C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CCCCn1ncc2ccccc21

C31H36N2O2

MolWeight

468.28

TPSA

55.12

logP

5.46

QED

0.34

SAscore

4.74

Similarity

0.58

C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@]21CCC=C(C(=O)O)c1ccc(Br)cc1

C31H33BrO4

MolWeight

548.16

TPSA

74.6

logP

5.86

QED

0.26

SAscore

4.86

Similarity

0.58

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	324.46	???
Molecular Refractivity (MR)	95.016	???
Volume	319	???
Density	1.017	???
pKa	6.816	???
Check Acid	base	???
nHA	2	???
nHD	1	???
nRot	1	???
nRing	4	???
MaxRing	17	???
nHet	2	???
fChar	0	???
nRig	23	???
Flexibility	0.043	???
Stereo Centers	6	???
TPSA	37.3	???
logS	-4.406	???
logP	4.049	???
Medicinal Chemistry
QED	0.583	???
SAscore	4.809	???
SCscore	3.377	???
Fsp³	0.682	???
NPscore	1.927	???
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	1.223	???
MDCK Permeability	-1.9e-06	???
Pgp-inhibitor	+++	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	85.267%	???
VD	2.066	???
BBB Penetration	---	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	--	???
CYP1A2 substrate	++	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	++	???
CYP3A4 substrate	+++	???
Excretion
CL	1.123	???
T_1/2	0.417	???
Toxicity
hERG Blockers	--	???
H-HT	++	???
DILI	+	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	+	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	1.638	???
IGC₅₀	1.527	???
LC₅₀FM	6.161	???
LC₅₀DM	8.976	???
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	1 alert(s)	???
Skin Sensitization Rule	3 alert(s)	???
Aquatic Toxicity Rule	1 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	1 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???