Pangu Molecule Optimizer: C29H44O3

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)=C/CC/C(C)=C/CC[C@@](C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O

Optimized 10

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

C30H44O4

MolWeight

468.32

TPSA

71.44

logP

6.94

QED

0.25

SAscore

3.79

Similarity

0.92

CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@](C)(O)CCc1c(C)c(=O)c1=O

C25H38O3

MolWeight

386.28

TPSA

54.37

logP

5.58

QED

0.38

SAscore

3.71

Similarity

0.7

CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@](C)(O)CCc1c(C)c(C)c(=O)c(C)c(C)c(=O)c1C

C33H50O3

MolWeight

494.38

TPSA

54.37

logP

7.89

QED

0.3

SAscore

3.89

Similarity

0.67

CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@](C)(O)CCC1=C(C)C(=O)N(C)C1

C26H43NO2

MolWeight

401.33

TPSA

40.54

logP

6.41

QED

0.38

SAscore

3.87

Similarity

0.66

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

C22H34O3

MolWeight

346.25

TPSA

54.37

logP

5.12

QED

0.47

SAscore

4.03

Similarity

0.59

CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@](C)(O)C1C=C(C)C(=O)C1=O

C24H36O3

MolWeight

372.27

TPSA

54.37

logP

5.64

QED

0.4

SAscore

4.12

Similarity

0.59

CC(C)=CCC/C(C)=C/CC[C@@](C)(O)CCc1c(C)ccc(C)c1C

C24H38O

MolWeight

342.29

TPSA

20.23

logP

7.45

QED

0.49

SAscore

3.25

Similarity

0.52

CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CC=C(C)C(=O)C(=O)O1

C24H36O3

MolWeight

372.27

TPSA

43.37

logP

6.71

QED

0.27

SAscore

3.89

Similarity

0.49

CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1C(=O)C(C)=C(C)C[C@]1(C)O

C24H38O2

MolWeight

358.29

TPSA

37.3

logP

6.61

QED

0.5

SAscore

4.15

Similarity

0.48

$CC(=O)C[C@](C)(O)CC/C=C(\C)CCC=C(C)C$

C16H28O2

MolWeight

252.21

TPSA

37.3

logP

4.56

QED

0.66

SAscore

3.37

Similarity

0.45

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	440.67	???
Molecular Refractivity (MR)	135.593	???
Volume	465	???
Density	0.948	???
pKa	5.938	???
Check Acid	base	???
nHA	3	???
nHD	1	???
nRot	12	???
nRing	1	???
MaxRing	6	???
nHet	3	???
fChar	0	???
nRig	11	???
Flexibility	1.091	???
Stereo Centers	1	???
TPSA	54.37	???
logS	-6.425	???
logP	7.522	???
Medicinal Chemistry
QED	0.252	???
SAscore	3.733	???
SCscore	3.37	???
Fsp³	0.586	???
NPscore	1.696	???
Lipinski Rule	Rejected	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	1 alert(s)	???
ALARM NMR Rule	2 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.348	???
MDCK Permeability	2.3e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	--	???
HIA	+++	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	89.266%	???
VD	0.864	???
BBB Penetration	---	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	--	???
Excretion
CL	1.239	???
T_1/2	0.974	???
Toxicity
hERG Blockers	++	???
H-HT	+	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	-	???
Skin Sensitization	+	???
Carcinogencity	---	???
Eye Corrosion	---	???
Eye Irritation	++	???
Environmental Toxicity
Bioconcentration Factors	1.769	???
IGC₅₀	2.176	???
LC₅₀FM	6.677	???
LC₅₀DM	7.476	???
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	2 alert(s)	???
NonGenotoxic Carcinogenicity Rule	1 alert(s)	???
Skin Sensitization Rule	5 alert(s)	???
Aquatic Toxicity Rule	2 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???