Pangu Molecule Optimizer: C20H32O

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

Optimized 10

CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21CC1=CC1

C23H34O

MolWeight

326.26

TPSA

20.23

logP

5.61

QED

0.65

SAscore

4.75

Similarity

0.7

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

C23H36O3

MolWeight

360.27

TPSA

57.53

logP

4.08

QED

0.74

SAscore

4.7

Similarity

0.64

CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21c1ccccn1

C24H33NO

MolWeight

351.26

TPSA

33.12

logP

5.52

QED

0.72

SAscore

4.5

Similarity

0.64

CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C1CNC(=O)C1O

C23H35NO3

MolWeight

373.26

TPSA

69.56

logP

3.37

QED

0.65

SAscore

4.99

Similarity

0.63

CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21CCC(=O)N1CC1

C24H37NO2

MolWeight

371.28

TPSA

40.31

logP

4.5

QED

0.58

SAscore

4.46

Similarity

0.63

CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21COC1CCCN1C

C25H41NO2

MolWeight

387.31

TPSA

32.7

logP

5.27

QED

0.68

SAscore

4.87

Similarity

0.62

CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21CCCC(=O)N1CC1

C25H39NO2

MolWeight

385.3

TPSA

40.31

logP

4.86

QED

0.53

SAscore

4.48

Similarity

0.61

CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21COC(O)C1CCC1

C25H40O3

MolWeight

388.3

TPSA

49.69

logP

5.17

QED

0.5

SAscore

4.87

Similarity

0.61

CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21CCC[C@]1(O)CCN1

C25H41NO2

MolWeight

387.31

TPSA

52.49

logP

4.64

QED

0.59

SAscore

5.09

Similarity

0.61

CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21CCN1CCN(C)C1=O

C25H40N2O2

MolWeight

400.31

TPSA

43.78

logP

4.99

QED

0.69

SAscore

4.71

Similarity

0.61

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	288.48	???
Molecular Refractivity (MR)	86.944	???
Volume	298	???
Density	0.968	???
pKa	7.071	???
Check Acid	base	???
nHA	1	???
nHD	1	???
nRot	1	???
nRing	4	???
MaxRing	17	???
nHet	1	???
fChar	0	???
nRig	20	???
Flexibility	0.05	???
Stereo Centers	6	???
TPSA	20.23	???
logS	-5.284	???
logP	5.09	???
Medicinal Chemistry
QED	0.666	???
SAscore	4.272	???
SCscore	3.034	???
Fsp³	0.9	???
NPscore	2.106	???
Lipinski Rule	Rejected	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	0 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	1.921	???
MDCK Permeability	-3.5e-07	???
Pgp-inhibitor	++	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	97.798%	???
VD	3.635	???
BBB Penetration	---	???
Fu	5.619%	???
Metabolism
CYP1A2 inhibitor	--	???
CYP1A2 substrate	+	???
CYP2C9 inhibitor	-	???
CYP2C9 substrate	-	???
CYP3A4 inhibitor	--	???
CYP3A4 substrate	+++	???
Excretion
CL	1.944	???
T_1/2	0.026	???
Toxicity
hERG Blockers	---	???
H-HT	++	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	+	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	--	???
Environmental Toxicity
Bioconcentration Factors	2.372	???
IGC₅₀	1.501	???
LC₅₀FM	5.79	???
LC₅₀DM	9.558	???
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	0 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	0 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???