Pangu Molecule Optimizer: C43H74N2O14

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.

CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@H](C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O

Optimized 10

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

C22H38O8

MolWeight

430.26

TPSA

111.52

logP

2.23

QED

0.5

SAscore

5.36

Similarity

0.37

CO[C@@H]1[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H](C)CC2=CC=C(N(C)C)C[C@H]21

C21H35NO5

MolWeight

381.25

TPSA

71.39

logP

1.68

QED

0.78

SAscore

5.09

Similarity

0.3

CO[C@H]1[C@H](CNS(C)(=O)=O)CC(=O)O[C@H](C)[C@@H]1O[C@H]1CC[C@H](N(C)C)[C@@H](O)C[C@H]1C

C20H38N2O7S

MolWeight

450.24

TPSA

114.4

logP

0.6

QED

0.42

SAscore

4.84

Similarity

0.29

CO[C@H]1CN(C)c2cccc(c2)C[C@H](CC=O)[C@@H]1O[C@H]1C[C@H](N(C)C)[C@@H](O)[C@H](C)O[C@@H]1OC

C25H40N2O6

MolWeight

464.29

TPSA

80.7

logP

1.84

QED

0.61

SAscore

6.08

Similarity

0.28

CO[C@@H]1[C@@H](O[C@H]2C[C@@H](C)O[C@H](N(C)C)[C@@H]2C=O)/C=C/C=CC[C@@H](C)C1(C)C

C22H37NO4

MolWeight

379.27

TPSA

48.0

logP

3.06

QED

0.68

SAscore

5.57

Similarity

0.27

CO[C@H]1OC(=O)C[C@H](O)[C@@H]1O[C@@H]1C[C@@H](C)OC(N(C)C)C[C@H]1C

C16H29NO6

MolWeight

331.2

TPSA

77.46

logP

0.47

QED

0.76

SAscore

4.88

Similarity

0.26

CO[C@H]1c2cc(CC=O)ccc2O[C@H](C)[C@@H]1O[C@@H]1CC[C@@H](C)[C@H](N(C)C)C[C@H]1O

C23H35NO5

MolWeight

405.25

TPSA

68.23

logP

2.46

QED

0.58

SAscore

4.65

Similarity

0.25

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

C19H35NO5

MolWeight

357.25

TPSA

68.23

logP

1.85

QED

0.78

SAscore

4.51

Similarity

0.25

CO[C@H]1c2cc(C)ccc2O[C@@H](C)C[C@H](CC=O)[C@@H]1O[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1C

C27H41NO6

MolWeight

475.29

TPSA

74.3

logP

4.87

QED

0.55

SAscore

4.39

Similarity

0.23

CO[C@H]1Oc2cc(N(C)C)ccc2[C@H](C)[C@@H]1O[C@H]1CC[C@H](C)[C@@H](CC(=O)OC(C)C)O1

C24H37NO6

MolWeight

435.26

TPSA

66.46

logP

3.82

QED

0.6

SAscore

4.45

Similarity

0.23

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	843.06	???
Molecular Refractivity (MR)	216.886	???
Volume	802	???
Density	1.051	???
pKa	7.672	???
Check Acid	base	???
nHA	16	???
nHD	4	???
nRot	11	???
nRing	4	???
MaxRing	16	???
nHet	16	???
fChar	0	???
nRig	36	???
Flexibility	0.306	???
Stereo Centers	19	???
TPSA	195.38	???
logS	-4.53	???
logP	2.325	???
Medicinal Chemistry
QED	0.175	???
SAscore	6.709	???
SCscore	3.942	???
Fsp³	0.86	???
NPscore	1.884	???
Lipinski Rule	Rejected	???
Pfizer Rule	Accepted	???
GSK Rule	Rejected	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	2 alert(s)	???
BMS Rule	1 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.35	???
MDCK Permeability	-1.4e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	--	???
F_20%	+	???
F_30%	-	???
Distribution
PPB	56.699%	???
VD	0.622	???
BBB Penetration	---	???
Fu	15.990%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	++	???
CYP3A4 substrate	--	???
Excretion
CL	3.412	???
T_1/2	0.0	???
Toxicity
hERG Blockers	---	???
H-HT	++	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	--	???
Skin Sensitization	---	???
Carcinogencity	++	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.018	???
IGC₅₀	1.565	???
LC₅₀FM	5.627	???
LC₅₀DM	3.365	???
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	2 alert(s)	???
SureChEMBL Rule	1 alert(s)	???
FAF-Drugs4 Rule	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	--	???
HIV inhibitor	---	???