Pangu Molecule Optimizer: C44H70O23

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=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3

Optimized 10

C=C1C[C@@]23CC[C@@H]1[C@@](C)(CCCN2C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC1CC[C@@H](O)C1)C3

C25H39NO8

MolWeight

481.27

TPSA

128.92

logP

1.09

QED

0.44

SAscore

6.51

Similarity

0.27

C=CC[C@@]12CCC[C@](C)(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]1CCC2(CC)c1ccccc1

C27H40O6

MolWeight

460.28

TPSA

99.38

logP

3.86

QED

0.47

SAscore

4.86

Similarity

0.24

C=C1C[C]2CCC[C@](C)([C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC2CC2)C1(C)C

C22H35O6

MolWeight

395.24

TPSA

88.38

logP

1.89

QED

0.62

SAscore

5.63

Similarity

0.24

C=C1C[C]2CC[C@@H]2[C@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O

C16H25O7

MolWeight

329.16

TPSA

119.61

logP

-1.23

QED

0.42

SAscore

4.95

Similarity

0.24

C=C1C[C]2CCC[C@@](C)(C1)[C@@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)[C@H]1OC

C19H31O7

MolWeight

371.21

TPSA

108.61

logP

0.46

QED

0.53

SAscore

5.64

Similarity

0.23

CC1CC1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1CCC[C@]2(C)C=CC[C]1CC[C@H]2O

C23H37O7

MolWeight

425.25

TPSA

108.61

logP

1.28

QED

0.49

SAscore

6.31

Similarity

0.23

C#CC=CC=C[C@H]1[C@H](O[C@H]2CCC[C@]3(C)[C@@H]4C(=C)C[C@@]24CC[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]1O

C26H36O6

MolWeight

444.25

TPSA

99.38

logP

1.94

QED

0.29

SAscore

6.22

Similarity

0.23

C=C1C[C@@]2(C)CCCN2[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

C15H25NO6

MolWeight

315.17

TPSA

102.62

logP

-1.03

QED

0.49

SAscore

4.72

Similarity

0.23

C=CC[C@@]12CC[C@@H](O)[C@](C)(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]1CCCN2S(=O)(=O)c1ccccc1

C25H37NO9S

MolWeight

527.22

TPSA

156.99

logP

0.66

QED

0.31

SAscore

4.84

Similarity

0.23

C=CC[C@@]12CCC[C@@](C)(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]1CCN2c1ccc(C)cc1

C25H37NO6

MolWeight

447.26

TPSA

102.62

logP

2.48

QED

0.49

SAscore

4.72

Similarity

0.23

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	967.02	???
Molecular Refractivity (MR)	219.029	???
Volume	833	???
Density	1.161	???
pKa	6.958	???
Check Acid	base	???
nHA	23	???
nHD	14	???
nRot	12	???
nRing	8	???
MaxRing	15	???
nHet	23	???
fChar	0	???
nRig	45	???
Flexibility	0.267	???
Stereo Centers	26	???
TPSA	374.13	???
logS	-1.082	???
logP	-5.114	???
Medicinal Chemistry
QED	0.049	???
SAscore	7.606	???
SCscore	1.809	???
Fsp³	0.932	???
NPscore	1.527	???
Lipinski Rule	Rejected	???
Pfizer Rule	Accepted	???
GSK Rule	Rejected	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	0 alert(s)	???
BMS Rule	1 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	-0.46	???
MDCK Permeability	-1.9e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	--	???
HIA	---	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	48.877%	???
VD	1.248	???
BBB Penetration	---	???
Fu	19.183%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	+	???
CYP3A4 substrate	--	???
Excretion
CL	4.263	???
T_1/2	0.005	???
Toxicity
hERG Blockers	--	???
H-HT	-	???
DILI	++	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	---	???
Carcinogencity	++	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.087	???
IGC₅₀	1.226	???
LC₅₀FM	5.165	???
LC₅₀DM	2.712	???
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	1 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	-	???
HIV inhibitor	---	???