Pangu Molecule Optimizer: C16H30O

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.

CCC/C=C\C=C\CCCCCCCCCO

$CCC/C=C\C=C\CCCCCCCCCO$

Optimized 10

$CCC/C=C\C=C\CCCCCCCCCNCCO$

C18H35NO

MolWeight

281.27

TPSA

32.26

logP

5.6

QED

0.34

SAscore

2.51

Similarity

0.78

$CCC/C=C\C=C\CCCCCCCCCNCCCO$

C19H37NO

MolWeight

295.29

TPSA

32.26

logP

5.78

QED

0.31

SAscore

2.51

Similarity

0.77

$CCC/C=C\C=C\CCCCCCCCCN1CCOCC1$

C20H37NO

MolWeight

307.29

TPSA

12.47

logP

6.57

QED

0.34

SAscore

2.42

Similarity

0.63

$CCC/C=C\C=C\CCCCCCCCCOOC1(O)CCNC1$

C20H37NO3

MolWeight

339.28

TPSA

50.72

logP

4.5

QED

0.15

SAscore

3.75

Similarity

0.61

$CCC/C=C\C=C\C=C/CCCCCCC1CCO[C@H]1CCO$

C21H36O2

MolWeight

320.27

TPSA

29.46

logP

5.38

QED

0.35

SAscore

3.81

Similarity

0.53

$CCC/C=C\C=C\CC1CCCCCCCN1CCCCCCCO$

C23H43NO

MolWeight

349.33

TPSA

23.47

logP

6.62

QED

0.33

SAscore

3.5

Similarity

0.49

$CCC/C=C\C=C\CCCCCCCCCNC1CCCCCNCCC=CC1OCCO$

C29H54N2O2

MolWeight

462.42

TPSA

53.52

logP

6.33

QED

0.13

SAscore

4.28

Similarity

0.47

$CCC/C=C\C=C\CCCCCCCCCOCCC/C=C\C=C\CCCCCC1CCNC1=O$

C32H55NO2

MolWeight

485.42

TPSA

38.33

logP

8.5

QED

0.11

SAscore

3.6

Similarity

0.41

$CCC/C=C\C=C\CCCCC1CCCCN1CC(=O)OCO$

C19H33NO3

MolWeight

323.25

TPSA

49.77

logP

3.81

QED

0.27

SAscore

3.29

Similarity

0.4

$CCC/C=C\C=C\CCCCC1CCCCC1/C=C/C=C\CO$

C22H36O

MolWeight

316.28

TPSA

20.23

logP

6.52

QED

0.35

SAscore

3.87

Similarity

0.38

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	238.41	???
Molecular Refractivity (MR)	77.21	???
Volume	275	???
Density	0.867	???
pKa	9.213	???
Check Acid	base	???
nHA	1	???
nHD	1	???
nRot	12	???
nRing	0	???
MaxRing	0	???
nHet	1	???
fChar	0	???
nRig	2	???
Flexibility	6.0	???
Stereo Centers	0	???
TPSA	20.23	???
logS	-4.795	???
logP	5.012	???
Medicinal Chemistry
QED	0.374	???
SAscore	2.422	???
SCscore	2.797	???
Fsp³	0.75	???
NPscore	1.358	???
Lipinski Rule	Rejected	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	0 alert(s)	???
BMS Rule	1 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	1.924	???
MDCK Permeability	3.6e-06	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	95.115%	???
VD	6.796	???
BBB Penetration	--	???
Fu	42.390%	???
Metabolism
CYP1A2 inhibitor	+	???
CYP1A2 substrate	-	???
CYP2C9 inhibitor	--	???
CYP2C9 substrate	+++	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	1.604	???
T_1/2	0.117	???
Toxicity
hERG Blockers	---	???
H-HT	-	???
DILI	+++	???
AMES Toxicity	+++	???
FDAMDD	--	???
Skin Sensitization	+++	???
Carcinogencity	+	???
Eye Corrosion	+++	???
Eye Irritation	+++	???
Environmental Toxicity
Bioconcentration Factors	2.312	???
IGC₅₀	2.361	???
LC₅₀FM	5.882	???
LC₅₀DM	8.839	???
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	1 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???