Pangu Molecule Optimizer: C30H50

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)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C

$CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C$

Optimized 10

$CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(C)C$

C32H54

MolWeight

438.42

TPSA

0.0

logP

9.73

QED

0.17

SAscore

3.13

Similarity

0.86

$C=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C$

C28H46

MolWeight

382.36

TPSA

0.0

logP

9.31

QED

0.2

SAscore

3.01

Similarity

0.83

$CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCN(C)C$

C28H49N

MolWeight

399.39

TPSA

3.24

logP

8.7

QED

0.2

SAscore

3.06

Similarity

0.79

$CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC(=O)O$

C27H44O2

MolWeight

400.33

TPSA

37.3

logP

8.9

QED

0.22

SAscore

2.99

Similarity

0.77

$CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCN(O)C(C)C$

C29H51NO

MolWeight

429.4

TPSA

23.47

logP

8.3

QED

0.15

SAscore

3.44

Similarity

0.75

$CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CCNS(=O)(=O)CCC=C(C)C$

C27H47NO2S

MolWeight

449.33

TPSA

46.17

logP

8.13

QED

0.19

SAscore

3.32

Similarity

0.69

$CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)Cc1nn[nH]c1C$

C28H45N3

MolWeight

423.36

TPSA

41.57

logP

8.13

QED

0.24

SAscore

3.61

Similarity

0.66

$CC(C)=CCC/C(C)=C/CC/C=C(\C)CC/C=C(\C)C1CC1$

C22H36

MolWeight

300.28

TPSA

0.0

logP

8.17

QED

0.29

SAscore

3.05

Similarity

0.53

$CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CCN(C)CCc1ccccc1$

C30H47N

MolWeight

421.37

TPSA

3.24

logP

8.72

QED

0.2

SAscore

2.89

Similarity

0.52

$CC(C)=CCC/C(C)=C/CC/C=C(\C)CC1N=N1$

C16H26N2

MolWeight

246.21

TPSA

24.72

logP

6.3

QED

0.39

SAscore

3.47

Similarity

0.41

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	410.73	???
Molecular Refractivity (MR)	140.06	???
Volume	473	???
Density	0.868	???
pKa	4.854	???
Check Acid	base	???
nHA	0	???
nHD	0	???
nRot	15	???
nRing	0	???
MaxRing	0	???
nHet	0	???
fChar	0	???
nRig	6	???
Flexibility	2.5	???
Stereo Centers	0	???
TPSA	0.0	???
logS	-8.194	???
logP	10.605	???
Medicinal Chemistry
QED	0.186	???
SAscore	2.804	???
SCscore	1.953	???
Fsp³	0.6	???
NPscore	0.956	???
Lipinski Rule	Rejected	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
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	1.054	???
MDCK Permeability	3.6e-05	???
Pgp-inhibitor	+	???
Pgp-substrate	++	???
HIA	+++	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	83.251%	???
VD	12.23	???
BBB Penetration	---	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	-	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	1.833	???
T_1/2	0.972	???
Toxicity
hERG Blockers	+++	???
H-HT	-	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	+	???
Skin Sensitization	++	???
Carcinogencity	---	???
Eye Corrosion	--	???
Eye Irritation	+++	???
Environmental Toxicity
Bioconcentration Factors	1.891	???
IGC₅₀	2.105	???
LC₅₀FM	6.141	???
LC₅₀DM	7.503	???
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	---	???