Pangu Molecule Optimizer: C2H4

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.

C=C

Optimized 10

CH2O

MolWeight

30.03

TPSA

17.07

logP

-0.18

QED

0.36

SAscore

4.04

Similarity

0.2

C10H11NO

MolWeight

161.2

TPSA

39.01

logP

1.34

QED

0.38

SAscore

4.61

Similarity

0.06

C9H12N2O

MolWeight

164.21

TPSA

45.11

logP

1.41

QED

0.62

SAscore

5.0

Similarity

0.06

C12H14O2

MolWeight

190.24

TPSA

18.46

logP

3.08

QED

0.36

SAscore

4.68

Similarity

0.05

C13H16N2O

MolWeight

216.28

TPSA

35.83

logP

2.02

QED

0.71

SAscore

4.29

Similarity

0.04

C14H15NO

MolWeight

213.28

TPSA

21.59

logP

3.69

QED

0.49

SAscore

4.52

Similarity

0.04

C7H6N2

MolWeight

118.14

TPSA

24.72

logP

1.32

QED

0.39

SAscore

5.13

Similarity

0.04

C9H10O

MolWeight

134.18

TPSA

20.23

logP

2.5

QED

0.57

SAscore

3.94

Similarity

0.03

C9H13N

MolWeight

135.21

TPSA

12.03

logP

1.99

QED

0.46

SAscore

4.74

Similarity

0.03

C9H14O2

MolWeight

154.21

TPSA

29.46

logP

1.82

QED

0.37

SAscore

4.13

Similarity

0.03

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	28.05	???
Molecular Refractivity (MR)	11.254	???
Volume	40	???
Density	0.701	???
pKa	9.31	???
Check Acid	base	???
nHA	0	???
nHD	0	???
nRot	0	???
nRing	0	???
MaxRing	0	???
nHet	0	???
fChar	0	???
nRig	1	???
Flexibility	0.0	???
Stereo Centers	0	???
TPSA	0.0	???
logS	-2.353	???
logP	0.802	???
Medicinal Chemistry
QED	0.344	???
SAscore	4.09	???
SCscore	1.132	???
Fsp³	0.0	???
NPscore	0.441	???
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	1.414	???
MDCK Permeability	-5.3e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	0.000%	???
VD	2.712	???
BBB Penetration	++	???
Fu	89.724%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	++	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	1.607	???
T_1/2	0.269	???
Toxicity
hERG Blockers	---	???
H-HT	-	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	+	???
Skin Sensitization	+	???
Carcinogencity	+	???
Eye Corrosion	+++	???
Eye Irritation	++	???
Environmental Toxicity
Bioconcentration Factors	0.956	???
IGC₅₀	-0.673	???
LC₅₀FM	4.177	???
LC₅₀DM	7.827	???
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	---	???