Pangu Molecule Optimizer: C35H58O12

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.

CCCCC[C@@H](O)[C@H]1C(=O)O[C@H](C)[C@@H](O)/C=C/C=C/C=C/C=C/C=C(\C)[C@@H](O)[C@H](O)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O

$CCCCC[C@@H](O)[C@H]1C(=O)O[C@H](C)[C@@H](O)/C=C/C=C/C=C/C=C/C=C(\C)[C@@H](O)[C@H](O)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O$

Optimized 10

CCCCC[C@@H](O)[C@@H]1C[C@@H](O)C[C@@H](O)C[C@@H](O)[C@H](O)/C(C)=C/C=C/C=C/C=C/[C@@H](O)[C@@H](C)OC1=O

C27H44O8

MolWeight

496.3

TPSA

147.68

logP

2.14

QED

0.25

SAscore

5.37

Similarity

0.66

$CCCCC[C@@H](O)[C@H]1C(=O)O[C@H](C)[C@H](O)/C=C/C=C/C=C/C=C(\C)C[C@H](O)C[C@H](O)C[C@@H]1O$

C26H42O7

MolWeight

466.29

TPSA

127.45

logP

2.82

QED

0.31

SAscore

5.21

Similarity

0.63

$CCCCC[C@@H](O)[C@H]1C(=O)O[C@H](C)[C@H](O)/C=C/C=C/C=C/C=C(\C)C[C@H](O)C[C@H](O)[C@@H]1O$

C25H40O7

MolWeight

452.28

TPSA

127.45

logP

2.48

QED

0.32

SAscore

5.2

Similarity

0.59

CCCCC[C@@H](O)[C@@H]1C[C@@H](O)C[C@@H](O)[C@@H](O)C/C(C)=C/C=C/C=C/C=C/[C@@H](O)[C@@H](C)OC1=O

C26H42O7

MolWeight

466.29

TPSA

127.45

logP

2.41

QED

0.31

SAscore

5.23

Similarity

0.56

CCCCC[C@@H](O)[C@@H]1C[C@H](O)C[C@@H](O)C/C(C)=C/C=C/C=C/C=C/[C@@H](O)[C@@H](C)OC1=O

C25H40O6

MolWeight

436.28

TPSA

107.22

logP

3.06

QED

0.39

SAscore

5.07

Similarity

0.54

CCCCC[C@@H](O)[C@@H]1C=CC(O)=CC=CC=CC=C[C@H](O)C[C@H](O)C[C@@H](O)[C@@H](O)[C@@H](C)OC1=O

C26H40O8

MolWeight

480.27

TPSA

147.68

logP

2.29

QED

0.26

SAscore

5.43

Similarity

0.52

CCCCC[C@@H](O)[C@@H]1C=C(Br)C=C/C=C/C=C/C=C[C@@H](O)C[C@@H](O)C[C@@H](O)[C@H](O)[C@@H](C)OC1=O

C26H39BrO7

MolWeight

542.19

TPSA

127.45

logP

2.98

QED

0.27

SAscore

5.38

Similarity

0.51

CCCCC[C@@H](O)[C@@H]1C[C@H](O)[C@@H](O)C/C(C)=C/C=C/C=C/C=C/[C@@H](O)[C@@H](C)OC1=O

C24H38O6

MolWeight

422.27

TPSA

107.22

logP

2.78

QED

0.4

SAscore

5.07

Similarity

0.5

$CCCCC[C@@H](O)[C@H]1C(=O)O[C@H](C)[C@H](O)C[C@H](O)C=C/C=C/C=C/C=C(\C)C[C@@H]1O$

C24H38O6

MolWeight

422.27

TPSA

107.22

logP

2.8

QED

0.4

SAscore

5.11

Similarity

0.5

$CCCCC[C@@H](O)[C@H]1C(=O)O[C@H](C)[C@H](O)C=C/C=C/C=C/C=C(\O)C[C@@H]1O$

C21H32O6

MolWeight

380.22

TPSA

107.22

logP

2.38

QED

0.43

SAscore

5.01

Similarity

0.5

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	670.84	???
Molecular Refractivity (MR)	176.656	???
Volume	644	???
Density	1.042	???
pKa	5.487	???
Check Acid	base	???
nHA	12	???
nHD	10	???
nRot	5	???
nRing	1	???
MaxRing	28	???
nHet	12	???
fChar	0	???
nRig	29	???
Flexibility	0.172	???
Stereo Centers	12	???
TPSA	228.6	???
logS	-4.143	???
logP	0.859	???
Medicinal Chemistry
QED	0.145	???
SAscore	5.964	???
SCscore	4.333	???
Fsp³	0.686	???
NPscore	1.608	???
Lipinski Rule	Rejected	???
Pfizer Rule	Accepted	???
GSK Rule	Rejected	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	1 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.161	???
MDCK Permeability	-2.3e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	-	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	72.051%	???
VD	0.618	???
BBB Penetration	---	???
Fu	15.132%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	-	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	-	???
CYP3A4 substrate	---	???
Excretion
CL	2.217	???
T_1/2	0.311	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	--	???
AMES Toxicity	---	???
FDAMDD	--	???
Skin Sensitization	---	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.261	???
IGC₅₀	1.478	???
LC₅₀FM	5.64	???
LC₅₀DM	4.647	???
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	1 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	-	???
HIV inhibitor	---	???