Pangu Molecule Optimizer: C15H26O

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)=CCC[C@](C)(O)[C@@H]1CC=C(C)CC1

Optimized 10

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

C17H30O2

MolWeight

266.22

TPSA

40.46

logP

4.16

QED

0.76

SAscore

4.19

Similarity

0.63

CC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C)CC[C@](C)(O)[C@H](CC(=O)O)CCC1

C23H40O4

MolWeight

380.29

TPSA

77.76

logP

4.98

QED

0.55

SAscore

4.67

Similarity

0.55

CC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C)CCN1C(=O)C(C)O

C18H31NO3

MolWeight

309.23

TPSA

60.77

logP

2.56

QED

0.77

SAscore

4.17

Similarity

0.55

CC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C)CC12CCC(O)C2

C19H32O2

MolWeight

292.24

TPSA

40.46

logP

3.95

QED

0.76

SAscore

4.94

Similarity

0.54

CC(=O)N1CCC(C)=CC[C@@H]([C@@](C)(O)CCC=C(C)C)C(O)C1

C19H33NO3

MolWeight

323.25

TPSA

60.77

logP

2.64

QED

0.78

SAscore

4.43

Similarity

0.53

CC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C)CC1CC1(O)CC1

C19H32O2

MolWeight

292.24

TPSA

40.46

logP

4.23

QED

0.71

SAscore

4.36

Similarity

0.52

CC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C)CC[C@@H]1CCC1=CC=C(C)C1

C24H38O

MolWeight

342.29

TPSA

20.23

logP

6.55

QED

0.5

SAscore

4.42

Similarity

0.51

CC(C)=CCC[C@](C)(O)[C@H]1C(=O)N(C)[C@H]2CCC(C)=CC21

C18H29NO2

MolWeight

291.22

TPSA

40.54

logP

3.3

QED

0.81

SAscore

4.47

Similarity

0.5

CC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C)CC1CC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C)CC1

C30H50O2

MolWeight

442.38

TPSA

40.46

logP

7.61

QED

0.34

SAscore

4.87

Similarity

0.49

CC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C)c2ccc(C)cc2C1

C21H30O

MolWeight

298.23

TPSA

20.23

logP

5.55

QED

0.73

SAscore

3.6

Similarity

0.49

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	222.37	???
Molecular Refractivity (MR)	70.387	???
Volume	245	???
Density	0.908	???
pKa	7.269	???
Check Acid	base	???
nHA	1	???
nHD	1	???
nRot	4	???
nRing	1	???
MaxRing	6	???
nHet	1	???
fChar	0	???
nRig	7	???
Flexibility	0.571	???
Stereo Centers	2	???
TPSA	20.23	???
logS	-4.022	???
logP	4.23	???
Medicinal Chemistry
QED	0.706	???
SAscore	3.673	???
SCscore	2.532	???
Fsp³	0.733	???
NPscore	2.814	???
Lipinski Rule	Accepted	???
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	1.829	???
MDCK Permeability	-7.8e-06	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	90.929%	???
VD	5.462	???
BBB Penetration	+++	???
Fu	42.548%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	-	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	+	???
Excretion
CL	2.252	???
T_1/2	0.473	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	+	???
Skin Sensitization	++	???
Carcinogencity	++	???
Eye Corrosion	--	???
Eye Irritation	+++	???
Environmental Toxicity
Bioconcentration Factors	1.862	???
IGC₅₀	1.246	???
LC₅₀FM	5.171	???
LC₅₀DM	10.558	???
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	---	???