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.

CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O

Optimized 10

CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2C1CC1

C22H32O

MolWeight

312.25

TPSA

17.07

logP

5.06

QED

0.65

SAscore

4.34

Similarity

0.75

CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2N1CCC1=O

C22H31NO2

MolWeight

341.24

TPSA

37.38

logP

3.44

QED

0.71

SAscore

4.49

Similarity

0.69

CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2N1C(=O)CC[C@@H]1O

C23H33NO3

MolWeight

371.25

TPSA

57.61

logP

3.53

QED

0.8

SAscore

4.74

Similarity

0.69

CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@H](O)[C@@H]2CCC(=O)NC

C24H37NO3

MolWeight

387.28

TPSA

66.4

logP

3.62

QED

0.77

SAscore

4.58

Similarity

0.67

CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2C1=CC(=O)C=C1O

C24H30O3

MolWeight

366.22

TPSA

54.37

logP

4.89

QED

0.74

SAscore

4.69

Similarity

0.67

CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2c1ccc(O)cc1

C25H32O2

MolWeight

364.24

TPSA

37.3

logP

6.03

QED

0.7

SAscore

4.22

Similarity

0.66

CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2OO[C@@H]1CC[C@H](O)C1

C24H36O4

MolWeight

388.26

TPSA

55.76

logP

4.1

QED

0.56

SAscore

4.91

Similarity

0.66

CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2ON[C@@H]1CC[C@H](O)C1

C24H37NO3

MolWeight

387.28

TPSA

58.56

logP

3.78

QED

0.71

SAscore

4.87

Similarity

0.66

CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CCN(CCO)[C@@H]2OC

C22H35NO3

MolWeight

361.26

TPSA

49.77

logP

3.41

QED

0.83

SAscore

4.63

Similarity

0.65

CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2OCCC1CCC1

C25H38O2

MolWeight

370.29

TPSA

26.3

logP

5.48

QED

0.58

SAscore

4.39

Similarity

0.64

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	288.43	???
Molecular Refractivity (MR)	82.717	???
Volume	286	???
Density	1.008	???
pKa	7.707	???
Check Acid	base	???
nHA	2	???
nHD	1	???
nRot	1	???
nRing	4	???
MaxRing	17	???
nHet	2	???
fChar	0	???
nRig	21	???
Flexibility	0.048	???
Stereo Centers	6	???
TPSA	37.3	???
logS	-3.947	???
logP	3.879	???
Medicinal Chemistry
QED	0.795	???
SAscore	4.351	???
SCscore	2.996	???
Fsp³	0.842	???
NPscore	2.626	???
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	1.782	???
MDCK Permeability	-3.6e-06	???
Pgp-inhibitor	+	???
Pgp-substrate	-	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	75.081%	???
VD	2.321	???
BBB Penetration	--	???
Fu	14.050%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	++	???
Excretion
CL	2.404	???
T_1/2	0.495	???
Toxicity
hERG Blockers	++	???
H-HT	+	???
DILI	++	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	+	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	1.118	???
IGC₅₀	1.072	???
LC₅₀FM	5.08	???
LC₅₀DM	9.794	???
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	---	???