Pangu Molecule Optimizer: C18H30O2

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.

CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O

$CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O$

Optimized 10

$CCCCC/C=C\C/C=C\C/C=C\CCC(=O)O$

C16H26O2

MolWeight

250.19

TPSA

37.3

logP

5.79

QED

0.42

SAscore

2.63

Similarity

0.83

$CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)n1nnnn1$

C18H29N5O

MolWeight

331.24

TPSA

73.56

logP

4.87

QED

0.4

SAscore

3.27

Similarity

0.69

$CCCCC/C=C\C/C=C\C/C=C\CCCCc1occc1C(=O)O$

C22H32O3

MolWeight

344.24

TPSA

50.44

logP

7.23

QED

0.3

SAscore

2.84

Similarity

0.68

$CCCCC/C=C\C/C=C\C/C=C\c1[nH]ccc1OCCCCC(=O)O$

C22H33NO3

MolWeight

359.25

TPSA

62.32

logP

6.55

QED

0.29

SAscore

2.99

Similarity

0.63

$CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H]1CCC(=O)N1$

C23H37NO3

MolWeight

375.28

TPSA

55.4

logP

5.73

QED

0.24

SAscore

3.34

Similarity

0.63

$CCCCC/C=C\C/C=C\C/C=C\C1[C@H](CCCCC(=O)O)OCCN1C$

C23H39NO3

MolWeight

377.29

TPSA

49.77

logP

5.56

QED

0.33

SAscore

3.86

Similarity

0.61

$CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N1[CH]CC[C@H]1CSCC$

C25H42NOS

MolWeight

404.3

TPSA

20.31

logP

7.52

QED

0.2

SAscore

3.89

Similarity

0.6

$CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H]1CCCCN1CCOC$

C26H46N2O2

MolWeight

418.36

TPSA

41.57

logP

6.21

QED

0.23

SAscore

3.35

Similarity

0.57

$CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)NC1CCCNC1=O$

C26H42N2O2

MolWeight

414.32

TPSA

58.2

logP

6.19

QED

0.24

SAscore

3.39

Similarity

0.57

$CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCCCCC/C=C\CC1C(=O)NC1=O$

C29H45NO4

MolWeight

471.33

TPSA

72.47

logP

7.4

QED

0.06

SAscore

3.13

Similarity

0.5

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	278.44	???
Molecular Refractivity (MR)	86.9	???
Volume	306	???
Density	0.91	???
pKa	8.425	???
Check Acid	acid	???
nHA	1	???
nHD	1	???
nRot	13	???
nRing	0	???
MaxRing	0	???
nHet	2	???
fChar	0	???
nRig	4	???
Flexibility	3.25	???
Stereo Centers	0	???
TPSA	37.3	???
logS	-4.718	???
logP	5.661	???
Medicinal Chemistry
QED	0.348	???
SAscore	2.55	???
SCscore	1.872	???
Fsp³	0.611	???
NPscore	1.134	???
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	1.837	???
MDCK Permeability	1.4e-05	???
Pgp-inhibitor	+++	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	100.000%	???
VD	2.163	???
BBB Penetration	---	???
Fu	31.867%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	-	???
CYP2C9 substrate	+++	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	1.397	???
T_1/2	0.173	???
Toxicity
hERG Blockers	---	???
H-HT	-	???
DILI	+++	???
AMES Toxicity	+++	???
FDAMDD	++	???
Skin Sensitization	+++	???
Carcinogencity	--	???
Eye Corrosion	+++	???
Eye Irritation	+++	???
Environmental Toxicity
Bioconcentration Factors	1.459	???
IGC₅₀	1.827	???
LC₅₀FM	5.46	???
LC₅₀DM	8.653	???
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	---	???