Pangu Molecule Optimizer: C20H39NO3

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.

CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](CO)NC(C)=O

Optimized 10

CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1CC1C

C23H43NO3

MolWeight

381.32

TPSA

69.56

logP

5.26

QED

0.25

SAscore

3.55

Similarity

0.8

CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](CO)NC(=O)c1ccc(OC)cc1

C26H43NO4

MolWeight

433.32

TPSA

78.79

logP

5.74

QED

0.21

SAscore

3.01

Similarity

0.68

CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](CO)NC(=O)C1CCC(NC(C)=O)CC1

C27H50N2O4

MolWeight

466.38

TPSA

98.66

logP

5.29

QED

0.17

SAscore

3.3

Similarity

0.68

CCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](CO)NC(=O)[C@H](C)N1CCCC1=O

C24H44N2O4

MolWeight

424.33

TPSA

89.87

logP

3.96

QED

0.25

SAscore

3.56

Similarity

0.66

CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](CO)NS(=O)(=O)C1C(O)=NC1C

C22H42N2O5S

MolWeight

446.28

TPSA

119.22

logP

4.09

QED

0.19

SAscore

4.24

Similarity

0.65

CCCCCCCCCCCCCc1ccccc1[C@@H](O)[C@@H](CO)NC(C)=O

C24H41NO3

MolWeight

391.31

TPSA

69.56

logP

5.4

QED

0.34

SAscore

3.02

Similarity

0.6

CCCCCCCCCCCCC/C=C/[C@@H](O)c1ccc(NC(=O)CC)cc1

C25H41NO2

MolWeight

387.31

TPSA

49.33

logP

7.43

QED

0.23

SAscore

2.72

Similarity

0.55

CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](O)C(=O)NC1CCCCC1CC(=O)NC

C27H50N2O4

MolWeight

466.38

TPSA

98.66

logP

5.01

QED

0.17

SAscore

3.82

Similarity

0.54

C19H39NO3

MolWeight

329.29

TPSA

61.72

logP

4.33

QED

0.32

SAscore

3.48

Similarity

0.45

C13H26O3

MolWeight

230.19

TPSA

49.69

logP

3.0

QED

0.63

SAscore

3.31

Similarity

0.29

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	341.54	???
Molecular Refractivity (MR)	100.915	???
Volume	370	???
Density	0.923	???
pKa	7.597	???
Check Acid	base	???
nHA	3	???
nHD	3	???
nRot	16	???
nRing	0	???
MaxRing	0	???
nHet	4	???
fChar	0	???
nRig	2	???
Flexibility	8.0	???
Stereo Centers	2	???
TPSA	69.56	???
logS	-3.384	???
logP	4.102	???
Medicinal Chemistry
QED	0.292	???
SAscore	3.088	???
SCscore	3.085	???
Fsp³	0.85	???
NPscore	1.379	???
Lipinski Rule	Accepted	???
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	0.173	???
MDCK Permeability	2.1e-06	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	+++	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	76.292%	???
VD	1.517	???
BBB Penetration	--	???
Fu	31.394%	???
Metabolism
CYP1A2 inhibitor	--	???
CYP1A2 substrate	+	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	+++	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.619	???
T_1/2	0.893	???
Toxicity
hERG Blockers	--	???
H-HT	-	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	+	???
Skin Sensitization	+++	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	+	???
Environmental Toxicity
Bioconcentration Factors	2.057	???
IGC₅₀	2.384	???
LC₅₀FM	5.476	???
LC₅₀DM	7.882	???
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	---	???