Pangu Molecule Optimizer: C10H15NO

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.

CN[C@@H](C)[C@@H](O)c1ccccc1

Optimized 10

C13H21NO2

MolWeight

223.16

TPSA

52.49

logP

1.12

QED

0.7

SAscore

3.35

Similarity

0.49

C17H21NO2

MolWeight

271.16

TPSA

41.49

logP

2.78

QED

0.85

SAscore

2.71

Similarity

0.45

CN[C@@H](C)[C@@H](O)c1ccccc1CN(C)c1ccccc1

C18H24N2O

MolWeight

284.19

TPSA

35.5

logP

2.67

QED

0.86

SAscore

2.93

Similarity

0.44

CN[C@@H](C)[C@@H](O)c1ccccc1C1N[C@@H](C)[C@H](O)O1

C14H22N2O3

MolWeight

266.16

TPSA

73.75

logP

0.51

QED

0.64

SAscore

4.39

Similarity

0.42

CN[C@@H](C)[C@@H](O)c1ccccc1CN[C@@H]1C=CC=CC1

C17H24N2O

MolWeight

272.19

TPSA

44.29

logP

2.34

QED

0.74

SAscore

3.89

Similarity

0.41

CN[C@@H](C)[C@@H](C)c1ccccc1CO[C@@H](C)c1ccccc1

C20H27NO

MolWeight

297.21

TPSA

21.26

logP

4.58

QED

0.8

SAscore

3.15

Similarity

0.4

CN[C@@H](C)[C@@H](C)OCN[C@@H](C)[C@@H](O)c1ccccc1-c1ccccc1

C21H30N2O2

MolWeight

342.23

TPSA

53.52

logP

3.28

QED

0.61

SAscore

3.71

Similarity

0.36

CN[C@@H](C)[C@@H](O)c1ccccc1CB(O)[C@@H](C)c1ccccc1OB(O)O

C19H27B2NO5

MolWeight

371.21

TPSA

102.18

logP

0.25

QED

0.42

SAscore

4.35

Similarity

0.34

CN[C@@H](C)[C@@H](O)c1ccccc1CN[C@@H](C)[C@@H](O)c1cccc2[nH]ccc12

C22H29N3O2

MolWeight

367.23

TPSA

80.31

logP

2.41

QED

0.42

SAscore

3.73

Similarity

0.33

CN[C@@H](C)[C@@H](O)c1ccccc1CN[C@@H](C)[C@@H](O)c1ccccc1CN[C@@H](C)[C@@H](O)c1ccccc1

C30H41N3O3

MolWeight

491.31

TPSA

96.78

logP

3.65

QED

0.22

SAscore

4.02

Similarity

0.33

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	165.24	???
Molecular Refractivity (MR)	49.923	???
Volume	169	???
Density	0.978	???
pKa	7.938	???
Check Acid	base	???
nHA	2	???
nHD	2	???
nRot	3	???
nRing	1	???
MaxRing	6	???
nHet	2	???
fChar	0	???
nRig	6	???
Flexibility	0.5	???
Stereo Centers	2	???
TPSA	32.26	???
logS	-0.762	???
logP	1.328	???
Medicinal Chemistry
QED	0.708	???
SAscore	2.567	???
SCscore	1.661	???
Fsp³	0.4	???
NPscore	0.43	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Accepted	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	0 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	1.163	???
MDCK Permeability	-2.3e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	++	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	35.612%	???
VD	2.361	???
BBB Penetration	-	???
Fu	97.692%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	-	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	-	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	--	???
Excretion
CL	1.841	???
T_1/2	0.098	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	--	???
Skin Sensitization	+	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	+	???
Environmental Toxicity
Bioconcentration Factors	-0.008	???
IGC₅₀	-0.281	???
LC₅₀FM	2.872	???
LC₅₀DM	9.445	???
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	---	???