Pangu Molecule Optimizer: C14H29NO2

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.

CC(C)C[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1

Optimized 10

CC(C)C[C@H](O)[C@H](O)[C@@H](N)CCC1CCCCC1

C15H31NO2

MolWeight

257.24

TPSA

66.48

logP

2.84

QED

0.66

SAscore

3.4

Similarity

0.79

CC(C)C[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1CC1CCCCCC1

C22H43NO2

MolWeight

353.33

TPSA

66.48

logP

4.87

QED

0.56

SAscore

3.95

Similarity

0.61

CC(C)C[C@H](O)[C@H](O)[C@@H](N)[C@H](CC1CCCCC1)N1CCCCC1

C20H40N2O2

MolWeight

340.31

TPSA

69.72

logP

3.51

QED

0.64

SAscore

3.76

Similarity

0.59

CC(C)C[C@H](O)[C@H](O)[C@@H](N)[C@H](CC1CCCCC1)c1ccc(Cl)cc1

C21H34ClNO2

MolWeight

367.23

TPSA

66.48

logP

4.41

QED

0.63

SAscore

3.63

Similarity

0.58

CC(C)C[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1NC(=O)CC1CC1

C19H36N2O3

MolWeight

340.27

TPSA

95.58

logP

2.22

QED

0.52

SAscore

3.91

Similarity

0.56

CC(C)C[C@H](O)[C@H](O)[C@@H](N)CC1CC2CCC1CC2

C16H31NO2

MolWeight

269.24

TPSA

66.48

logP

2.74

QED

0.69

SAscore

4.6

Similarity

0.56

CC(C)C[C@H](O)[C@H](O)[C@@H](N)CC1CCC2CCC1(C)C2

C17H33NO2

MolWeight

283.25

TPSA

66.48

logP

2.83

QED

0.7

SAscore

5.14

Similarity

0.54

CC(C)C[C@H](O)[C@H](O)[C@@H](N)CCCC1CCCC(C[C@H](O)C2CCCC2)CC1

C24H47NO3

MolWeight

397.36

TPSA

86.71

logP

4.12

QED

0.39

SAscore

4.05

Similarity

0.53

CC(C)C[C@H](O)[C@H](O)[C@@H](N)CC1CCCC(c2ccccc2)C1

C20H33NO2

MolWeight

319.25

TPSA

66.48

logP

3.65

QED

0.72

SAscore

3.58

Similarity

0.53

CC(C)C[C@H](O)[C@H](O)[C@H](N)[C@@H](O)C1CCCCC1CC(C)CC1CCCC1

C23H45NO3

MolWeight

383.34

TPSA

86.71

logP

4.75

QED

0.46

SAscore

4.47

Similarity

0.52

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	243.39	???
Molecular Refractivity (MR)	70.636	???
Volume	260	???
Density	0.936	???
pKa	8.746	???
Check Acid	base	???
nHA	3	???
nHD	3	???
nRot	6	???
nRing	1	???
MaxRing	6	???
nHet	3	???
fChar	0	???
nRig	6	???
Flexibility	1.0	???
Stereo Centers	3	???
TPSA	66.48	???
logS	-2.844	???
logP	2.052	???
Medicinal Chemistry
QED	0.669	???
SAscore	3.324	???
SCscore	3.314	???
Fsp³	1.0	???
NPscore	0.996	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Accepted	???
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	1.241	???
MDCK Permeability	-6.0e-06	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	66.926%	???
VD	1.642	???
BBB Penetration	--	???
Fu	68.377%	???
Metabolism
CYP1A2 inhibitor	+	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	1.291	???
T_1/2	0.385	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	+	???
AMES Toxicity	---	???
FDAMDD	--	???
Skin Sensitization	++	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	--	???
Environmental Toxicity
Bioconcentration Factors	0.881	???
IGC₅₀	0.964	???
LC₅₀FM	4.652	???
LC₅₀DM	10.658	???
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	---	???