Pangu Molecule Optimizer: C18H39NO3

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.

CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO

Optimized 10

CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)[C@@H](N)CO

C19H42N2O3

MolWeight

346.32

TPSA

112.73

logP

3.41

QED

0.26

SAscore

3.6

Similarity

0.87

CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)C(=O)CO

C19H39NO4

MolWeight

345.29

TPSA

103.78

logP

3.6

QED

0.3

SAscore

3.41

Similarity

0.79

CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)COC(=O)CO

C20H41NO5

MolWeight

375.3

TPSA

113.01

logP

3.76

QED

0.22

SAscore

3.45

Similarity

0.77

CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)C(=O)NCCO

C20H42N2O4

MolWeight

374.31

TPSA

115.81

logP

2.95

QED

0.24

SAscore

3.31

Similarity

0.73

CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)C1CCCC[C@H]1CO

C24H49NO3

MolWeight

399.37

TPSA

86.71

logP

5.31

QED

0.26

SAscore

3.83

Similarity

0.67

CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)c1ccccc1

C23H41NO2

MolWeight

363.31

TPSA

66.48

logP

5.82

QED

0.34

SAscore

3.09

Similarity

0.65

CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)C(N)c1ccccc1

C23H41NO2

MolWeight

363.31

TPSA

66.48

logP

6.02

QED

0.34

SAscore

3.09

Similarity

0.65

CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)c1ccccc1C[C@H](N)CO

C25H45NO3

MolWeight

407.34

TPSA

86.71

logP

5.56

QED

0.26

SAscore

3.38

Similarity

0.62

C20H36O3

MolWeight

324.27

TPSA

53.6

logP

6.43

QED

0.4

SAscore

2.99

Similarity

0.61

CCc1ccccc1CCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO

C22H39NO3

MolWeight

365.29

TPSA

86.71

logP

4.09

QED

0.36

SAscore

3.27

Similarity

0.6

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	317.51	???
Molecular Refractivity (MR)	92.77	???
Volume	349	???
Density	0.91	???
pKa	8.353	???
Check Acid	base	???
nHA	4	???
nHD	4	???
nRot	16	???
nRing	0	???
MaxRing	0	???
nHet	4	???
fChar	0	???
nRig	0	???
Stereo Centers	3	???
TPSA	86.71	???
logS	-3.345	???
logP	3.119	???
Medicinal Chemistry
QED	0.329	???
SAscore	3.197	???
SCscore	2.945	???
Fsp³	1.0	???
NPscore	1.251	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Accepted	???
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	0.155	???
MDCK Permeability	3.7e-06	???
Pgp-inhibitor	---	???
Pgp-substrate	++	???
HIA	+++	???
F_20%	--	???
F_30%	--	???
Distribution
PPB	84.080%	???
VD	5.257	???
BBB Penetration	-	???
Fu	53.818%	???
Metabolism
CYP1A2 inhibitor	--	???
CYP1A2 substrate	+	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	++	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.69	???
T_1/2	0.168	???
Toxicity
hERG Blockers	---	???
H-HT	-	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	--	???
Skin Sensitization	+++	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	-	???
Environmental Toxicity
Bioconcentration Factors	1.9	???
IGC₅₀	2.268	???
LC₅₀FM	5.395	???
LC₅₀DM	7.667	???
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	---	???