Pangu Molecule Optimizer: C28H40O2+18

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+2]#[C+2]#[C+8](#C)(#[C+2]#C[C@@H](CC[C@H](CCC)COO)C(CC)CC(C)CC(C)C)#[C+2]#[C+2]#C

Optimized 10

CCC[C@@H](C(=O)OCC(C)CC)[C@H](CCC(C)COCO)C[C@@H](C)O

C20H40O5

MolWeight

360.54

TPSA

75.99

logP

3.76

QED

0.34

SAscore

4.32

Similarity

0.31

CC[C@@H](CCC(C)CC(C)C)CC[C@H]1[C+]C(C)OCC(CCO)[C@@H]1O

C22H42O3+

MolWeight

354.58

TPSA

49.69

logP

4.73

QED

0.53

SAscore

5.09

Similarity

0.27

C#C[C+]1C(=O)OC1CCC[C@H](CCN=C(O)[C@H](CC)CC(C)C)COCCC

C23H38NO4+

MolWeight

392.56

TPSA

68.12

logP

4.75

QED

0.11

SAscore

4.95

Similarity

0.26

C=C(COO)C1=C[C+](CCC(COC(CC)CCOC(C)C)CC(C)C)OC1=C

C24H41O5+

MolWeight

409.59

TPSA

57.15

logP

6.09

QED

0.19

SAscore

4.98

Similarity

0.26

CCC[C@H](C[C@@H](C)CC)[C@@H](CC(C)C)c1ccccc1-c1ccccc1O

C26H38O

MolWeight

366.59

TPSA

20.23

logP

8.04

QED

0.45

SAscore

3.45

Similarity

0.25

CCC(CC=CC(C)(C)CCC(C)CCC(O)CC(C)C)C(=O)[C+]1CC1C

C25H45O2+

MolWeight

377.63

TPSA

37.3

logP

6.77

QED

0.27

SAscore

4.85

Similarity

0.24

COC(CC(C)C)C[C@H](CCOCCCC1C=CO1)CC(C)[C-]O

C20H36O4-

MolWeight

340.5

TPSA

47.92

logP

4.59

QED

0.35

SAscore

4.95

Similarity

0.23

COCCOC[C@@H](C)CC[C@@H](COCC(C)C)CC1(C)CCCCC1

C22H44O3

MolWeight

356.59

TPSA

27.69

logP

5.71

QED

0.37

SAscore

3.65

Similarity

0.22

C15H31NO2

MolWeight

257.42

TPSA

32.7

logP

3.65

QED

0.53

SAscore

4.16

Similarity

0.21

CCOC(=O)NC1=C(CC)C(C[C@H](CC[C@@H](C)CC#[N+]O)C(C)C)=CCC1C

C23H39N2O3+

MolWeight

391.58

TPSA

62.92

logP

6.55

QED

0.41

SAscore

4.85

Similarity

0.2

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	408.63	???
Molecular Refractivity (MR)	128.126	???
Volume	None	???
Density	None	???
pKa	7.541	???
Check Acid	base	???
nHA	2	???
nHD	1	???
nRot	13	???
nRing	0	???
MaxRing	0	???
nHet	2	???
fChar	18	???
nRig	9	???
Flexibility	1.444	???
Stereo Centers	4	???
TPSA	29.46	???
logS	-6.787	???
logP	6.36	???
Medicinal Chemistry
QED	0.218	???
SAscore	6.494	???
SCscore	3.553	???
Fsp³	0.679	???
NPscore	0.769	???
Lipinski Rule	Rejected	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	0 alert(s)	???
BMS Rule	2 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.895	???
MDCK Permeability	-5.1e-05	???
Pgp-inhibitor	--	???
Pgp-substrate	---	???
HIA	+	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	82.604%	???
VD	0.651	???
BBB Penetration	---	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	--	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	-	???
CYP3A4 substrate	---	???
Excretion
CL	1.248	???
T_1/2	1.0	???
Toxicity
hERG Blockers	+	???
H-HT	+	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	-	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	2.436	???
IGC₅₀	1.855	???
LC₅₀FM	7.216	???
LC₅₀DM	7.104	???
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	2 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	0 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	1 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	-	???
HIV inhibitor	---	???