Pangu Molecule Optimizer: C10H20O

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)[C@H]1CC[C@H](C)C[C@@H]1O

Optimized 10

C11H22O

MolWeight

170.17

TPSA

9.23

logP

4.41

QED

0.62

SAscore

3.26

Similarity

0.61

CC(CO[C@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@H]1CC[C@H](O)C1

C18H34O2

MolWeight

282.26

TPSA

29.46

logP

4.48

QED

0.82

SAscore

4.1

Similarity

0.42

CC(CO[C@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@H]1CC[C@H](O)CN1

C18H35NO2

MolWeight

297.27

TPSA

41.49

logP

3.31

QED

0.82

SAscore

4.33

Similarity

0.4

CC(CO[C@H]1C[C@@H](C)CC[C@@H]1C(C)C)O[C@@H]1CC[C@H](C)[C@H]1O

C19H36O3

MolWeight

312.27

TPSA

38.69

logP

4.48

QED

0.8

SAscore

4.36

Similarity

0.39

CC(C)[C@H]1CC[C@H](C)CC1CN1CCC[C@H](C)C1OC(O)CO

C19H37NO3

MolWeight

327.28

TPSA

52.93

logP

3.34

QED

0.74

SAscore

4.53

Similarity

0.35

CC(C)[C@H]1CC[C@H](C)C[C@@H]1OCC1C[C@H](C(=O)O)C[C@H]2[C@H](O)C[C@@H](C)CC[C@H]12

C24H42O4

MolWeight

394.31

TPSA

66.76

logP

4.26

QED

0.69

SAscore

4.52

Similarity

0.34

CC(C)[C@H]1CC[C@H](C)C[C@@H]1OCC(C)[C@H]1CC[C@H](C)CCN1C

C21H41NO

MolWeight

323.32

TPSA

12.47

logP

5.41

QED

0.69

SAscore

4.18

Similarity

0.33

C17H26O

MolWeight

246.2

TPSA

20.23

logP

5.87

QED

0.83

SAscore

3.45

Similarity

0.32

CC(C)[C@H]1CC[C@H](C)C[C@@H]1OCC1(C)C(=O)O[C@H]2C[C@@H](C)CC[C@@H]21

C21H36O3

MolWeight

336.27

TPSA

35.53

logP

4.37

QED

0.69

SAscore

4.49

Similarity

0.32

CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OCC(C)[C@@H]1CC[C@H](C)C[C@H]1OCC(C)[C@H]1C[C@H]1O

C26H48O3

MolWeight

408.36

TPSA

38.69

logP

5.79

QED

0.51

SAscore

4.82

Similarity

0.32

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	156.27	???
Molecular Refractivity (MR)	47.35	???
Volume	174	???
Density	0.898	???
pKa	8.975	???
Check Acid	base	???
nHA	1	???
nHD	1	???
nRot	1	???
nRing	1	???
MaxRing	6	???
nHet	1	???
fChar	0	???
nRig	6	???
Flexibility	0.167	???
Stereo Centers	3	???
TPSA	20.23	???
logS	-2.629	???
logP	2.44	???
Medicinal Chemistry
QED	0.618	???
SAscore	3.353	???
SCscore	1.306	???
Fsp³	1.0	???
NPscore	1.864	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Accepted	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	0 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	1.408	???
MDCK Permeability	-2.4e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	-	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	55.445%	???
VD	2.467	???
BBB Penetration	--	???
Fu	52.911%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	--	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	++	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	2.306	???
T_1/2	0.773	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	--	???
AMES Toxicity	---	???
FDAMDD	++	???
Skin Sensitization	+	???
Carcinogencity	+	???
Eye Corrosion	-	???
Eye Irritation	+++	???
Environmental Toxicity
Bioconcentration Factors	0.962	???
IGC₅₀	0.196	???
LC₅₀FM	3.723	???
LC₅₀DM	9.744	???
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	---	???