Pangu Molecule Optimizer: C28H48O2

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.

Cc1c(O)cc2c(c1C)O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2

Optimized 10

CCN1C(=O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCN(C)C(C)C)Oc2c1cc(O)c(C)c2C

C32H56N2O3

MolWeight

516.43

TPSA

53.01

logP

7.0

QED

0.27

SAscore

4.08

Similarity

0.65

Cc1c2cc3c(c1C)O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC[C@]3(C)OCC(=O)O2

C32H52O4

MolWeight

500.39

TPSA

44.76

logP

7.68

QED

0.21

SAscore

5.19

Similarity

0.63

Cc1c(O)cc2c(c1C)O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(=O)N(C)C)C(=O)CC2

C29H47NO4

MolWeight

473.35

TPSA

66.84

logP

6.32

QED

0.37

SAscore

4.05

Similarity

0.63

Cc1c(O)cc2c(c1C)O[C@](C)(CCC[C@H](C)CCC[C@H](O)C1CCCN(C)CC1)CC2

C28H47NO3

MolWeight

445.36

TPSA

52.93

logP

6.26

QED

0.48

SAscore

4.04

Similarity

0.57

Cc1c(O)cc2c(c1C)O[C@](C)(CCC[C@H](C)CCCN(C)CCCC(C)C)N2

C25H44N2O2

MolWeight

404.34

TPSA

44.73

logP

6.5

QED

0.42

SAscore

3.92

Similarity

0.56

Cc1c(O)cc2c(c1C)O[C@](C)(CCC[C@H](C)CCCc1ccccc1)CC2

C26H36O2

MolWeight

380.27

TPSA

29.46

logP

7.53

QED

0.54

SAscore

3.29

Similarity

0.56

Cc1c(O)cc2c(c1C)O[C@](C)(CCC[C@H](C)CCC[C@H](C)C=O)NCC2

C23H37NO3

MolWeight

375.28

TPSA

58.56

logP

5.58

QED

0.59

SAscore

4.21

Similarity

0.56

CCN(C)CCC[C@@H](C)CCC[C@]1(C)CCC(=O)c2cc(O)c(C)c(C)c2O1

C24H39NO3

MolWeight

389.29

TPSA

49.77

logP

5.37

QED

0.59

SAscore

3.67

Similarity

0.55

Cc1c(O)cc2c(c1C)O[C@](C)(CCC[C@H](C)CCCN(C)C(=O)CCCO)C2

C24H39NO4

MolWeight

405.29

TPSA

70.0

logP

4.92

QED

0.57

SAscore

3.7

Similarity

0.53

Cc1c(O)cc2c(c1C)O[C@](C)(CCC[C@H](C)CCCN1CCOCC1)C2

C23H37NO3

MolWeight

375.28

TPSA

41.93

logP

5.01

QED

0.72

SAscore

3.55

Similarity

0.49

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	416.69	???
Molecular Refractivity (MR)	129.654	???
Volume	451	???
Density	0.924	???
pKa	5.786	???
Check Acid	base	???
nHA	2	???
nHD	1	???
nRot	12	???
nRing	2	???
MaxRing	10	???
nHet	2	???
fChar	0	???
nRig	11	???
Flexibility	1.091	???
Stereo Centers	3	???
TPSA	29.46	???
logS	-7.167	???
logP	8.532	???
Medicinal Chemistry
QED	0.37	???
SAscore	3.786	???
SCscore	3.302	???
Fsp³	0.786	???
NPscore	1.571	???
Lipinski Rule	Rejected	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	1 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.772	???
MDCK Permeability	2.3e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	83.842%	???
VD	6.824	???
BBB Penetration	--	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	+++	???
Excretion
CL	1.771	???
T_1/2	0.999	???
Toxicity
hERG Blockers	+++	???
H-HT	+	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	+	???
Carcinogencity	---	???
Eye Corrosion	---	???
Eye Irritation	-	???
Environmental Toxicity
Bioconcentration Factors	1.468	???
IGC₅₀	2.553	???
LC₅₀FM	7.31	???
LC₅₀DM	8.542	???
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	2 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	--	???
HIV inhibitor	---	???