Pangu Molecule Optimizer: C40H69NO12

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@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC

Optimized 10

CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)C[C@]2(C)C(=O)N(C)C(C)=C2[C@]1(C)O

C27H45NO8

MolWeight

511.31

TPSA

114.76

logP

3.03

QED

0.55

SAscore

5.68

Similarity

0.45

CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)C(=O)N(C)CC(C)=C1N(C)C(C)C

C27H48N2O7

MolWeight

512.35

TPSA

97.77

logP

3.43

QED

0.54

SAscore

5.49

Similarity

0.45

CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](N(C)C)CO2)[C@H](C)C(=O)[C@]1(C)OC

C23H41NO7

MolWeight

443.29

TPSA

83.53

logP

2.49

QED

0.58

SAscore

5.09

Similarity

0.39

CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)C[C@H](C)[C@H]2C)[C@]2(C)CC(C)=C1O2

C23H38O5

MolWeight

394.27

TPSA

53.99

logP

4.33

QED

0.65

SAscore

5.89

Similarity

0.35

CC[C@H]1OC(=O)[C@H](C)[C@@H](Oc2c(C)cc(N(C)C(C)C)cc2C)[C@H](C)C(=O)[C@]1(C)OC

C25H39NO5

MolWeight

433.28

TPSA

65.07

logP

4.38

QED

0.62

SAscore

4.41

Similarity

0.33

CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)C2=O)[C@H](C)C(C)=C1N(C)O

C22H37NO6

MolWeight

411.26

TPSA

85.3

logP

3.04

QED

0.55

SAscore

5.23

Similarity

0.29

CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2CN(C)c3ccc(C)cc32)[C@H](C)C(=O)[C@@]1(C)OC

C23H33NO5

MolWeight

403.24

TPSA

65.07

logP

3.25

QED

0.72

SAscore

4.56

Similarity

0.29

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

C20H34O6

MolWeight

370.24

TPSA

82.06

logP

2.5

QED

0.75

SAscore

5.08

Similarity

0.28

CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)C[C@H](C)C2=O)C(C)(C)[C@@H]1O

C20H34O6

MolWeight

370.24

TPSA

82.06

logP

2.49

QED

0.77

SAscore

5.0

Similarity

0.28

CC[C@@H]1OC(=O)[C@@H](C)[C@H](Oc2cc(C)c(N(C)C(C)C)cc2C)[C@@H](C)C[C@@](C)(OC)C(=O)N1O

C26H42N2O6

MolWeight

478.3

TPSA

88.54

logP

3.89

QED

0.48

SAscore

5.16

Similarity

0.28

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	755.99	???
Molecular Refractivity (MR)	196.656	???
Volume	722	???
Density	1.047	???
pKa	7.441	???
Check Acid	base	???
nHA	13	???
nHD	2	???
nRot	9	???
nRing	4	???
MaxRing	14	???
nHet	13	???
fChar	0	???
nRig	30	???
Flexibility	0.3	???
Stereo Centers	16	???
TPSA	151.68	???
logS	-3.454	???
logP	4.533	???
Medicinal Chemistry
QED	0.318	???
SAscore	7.027	???
SCscore	3.269	???
Fsp³	0.9	???
NPscore	1.583	???
Lipinski Rule	Rejected	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.916	???
MDCK Permeability	-1.3e-05	???
Pgp-inhibitor	+++	???
Pgp-substrate	+++	???
HIA	+++	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	87.561%	???
VD	1.303	???
BBB Penetration	---	???
Fu	17.168%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	+++	???
CYP3A4 substrate	+++	???
Excretion
CL	4.485	???
T_1/2	0.004	???
Toxicity
hERG Blockers	---	???
H-HT	+++	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	---	???
Carcinogencity	++	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.495	???
IGC₅₀	1.504	???
LC₅₀FM	5.585	???
LC₅₀DM	3.903	???
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	3 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	3 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???