Pangu Molecule Optimizer: C7H10

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=C/C

Optimized 10

C11H14O2

MolWeight

178.23

TPSA

37.3

logP

2.69

QED

0.53

SAscore

3.87

Similarity

0.38

C16H19N

MolWeight

225.33

TPSA

12.03

logP

4.05

QED

0.59

SAscore

3.47

Similarity

0.33

C15H16S

MolWeight

228.36

TPSA

0.0

logP

5.08

QED

0.5

SAscore

4.05

Similarity

0.33

C14H20

MolWeight

188.31

TPSA

0.0

logP

4.41

QED

0.45

SAscore

3.54

Similarity

0.3

C16H21N

MolWeight

227.35

TPSA

3.24

logP

3.99

QED

0.51

SAscore

4.63

Similarity

0.28

C13H17NOS

MolWeight

235.35

TPSA

32.59

logP

2.71

QED

0.33

SAscore

6.0

Similarity

0.27

C16H21N

MolWeight

227.35

TPSA

3.24

logP

4.34

QED

0.38

SAscore

4.02

Similarity

0.24

$C/C=C\C=C\c1ncccc1C$

C11H13N

MolWeight

159.23

TPSA

12.89

logP

2.98

QED

0.6

SAscore

2.87

Similarity

0.23

C11H16S

MolWeight

180.32

TPSA

0.0

logP

3.55

QED

0.49

SAscore

5.65

Similarity

0.23

C13H17N

MolWeight

187.29

TPSA

12.89

logP

2.02

QED

0.7

SAscore

3.59

Similarity

0.2

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	94.16	???
Molecular Refractivity (MR)	33.141	???
Volume	111	???
Density	0.848	???
pKa	9.971	???
Check Acid	base	???
nHA	0	???
nHD	0	???
nRot	1	???
nRing	0	???
MaxRing	0	???
nHet	0	???
fChar	0	???
nRig	3	???
Flexibility	0.333	???
Stereo Centers	0	???
TPSA	0.0	???
logS	-2.982	???
logP	2.294	???
Medicinal Chemistry
QED	0.345	???
SAscore	4.317	???
SCscore	1.861	???
Fsp³	0.286	???
NPscore	1.237	???
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	1.773	???
MDCK Permeability	-4.3e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	++	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	41.460%	???
VD	1.757	???
BBB Penetration	++	???
Fu	59.155%	???
Metabolism
CYP1A2 inhibitor	--	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	++	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	1.986	???
T_1/2	0.037	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	++	???
Carcinogencity	++	???
Eye Corrosion	+++	???
Eye Irritation	+++	???
Environmental Toxicity
Bioconcentration Factors	1.326	???
IGC₅₀	1.037	???
LC₅₀FM	4.947	???
LC₅₀DM	8.919	???
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	3 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	-	???
HIV inhibitor	---	???