Pangu Molecule Optimizer: C19H28O2

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@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O

Optimized 10

CC1(C)C2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2CC[C@@H]1O

C25H38O2

MolWeight

370.29

TPSA

37.3

logP

4.64

QED

0.61

SAscore

4.4

Similarity

0.72

C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H](O)[C@@H]2OCCO

C22H34O4

MolWeight

362.25

TPSA

66.76

logP

3.06

QED

0.81

SAscore

4.31

Similarity

0.71

CN1CCN([C@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]3(C)[C@H](O)CC[C@@H]23)CC1

C25H40N2O2

MolWeight

400.31

TPSA

43.78

logP

2.72

QED

0.73

SAscore

4.35

Similarity

0.68

C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2S(=O)(=O)NC1CC1

C22H33NO3S

MolWeight

391.22

TPSA

63.24

logP

3.32

QED

0.79

SAscore

4.33

Similarity

0.65

C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1ccccc1

C25H32O

MolWeight

348.25

TPSA

17.07

logP

5.53

QED

0.58

SAscore

3.78

Similarity

0.65

C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC(=O)[C@@H]2OC#N

C21H27NO3

MolWeight

341.2

TPSA

67.16

logP

3.15

QED

0.68

SAscore

4.45

Similarity

0.65

C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H](O)CC[C@H]12

C14H20O2

MolWeight

220.15

TPSA

37.3

logP

1.54

QED

0.68

SAscore

3.69

Similarity

0.65

C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2N1C(=O)C=CC1=O

C23H29NO3

MolWeight

367.21

TPSA

54.45

logP

3.23

QED

0.66

SAscore

4.32

Similarity

0.65

C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]4(C)[C@@H]3O)[C@@H]1CC[C@@H]2C(=O)O

C21H30O4

MolWeight

346.21

TPSA

74.6

logP

3.13

QED

0.76

SAscore

4.35

Similarity

0.64

C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCN2C(=O)C(=O)O

C20H27NO4

MolWeight

345.19

TPSA

74.68

logP

2.38

QED

0.69

SAscore

4.28

Similarity

0.6

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	288.43	???
Molecular Refractivity (MR)	82.717	???
Volume	285	???
Density	1.012	???
pKa	7.946	???
Check Acid	base	???
nHA	2	???
nHD	1	???
nRot	0	???
nRing	4	???
MaxRing	17	???
nHet	2	???
fChar	0	???
nRig	21	???
Flexibility	0.0	???
Stereo Centers	6	???
TPSA	37.3	???
logS	-3.972	???
logP	3.879	???
Medicinal Chemistry
QED	0.734	???
SAscore	3.903	???
SCscore	2.255	???
Fsp³	0.842	???
NPscore	2.515	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Accepted	???
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	1.636	???
MDCK Permeability	4.6e-06	???
Pgp-inhibitor	+++	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	68.908%	???
VD	1.587	???
BBB Penetration	-	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	++	???
Excretion
CL	2.006	???
T_1/2	0.148	???
Toxicity
hERG Blockers	-	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	++	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	--	???
Environmental Toxicity
Bioconcentration Factors	1.741	???
IGC₅₀	1.264	???
LC₅₀FM	5.269	???
LC₅₀DM	10.138	???
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	0 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???