Pangu Molecule Optimizer: C29H35N2O4S+

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.

Cc1cccc(OC[C@H]2c3ccsc3CCN2C(=O)C[N@@H+](C[C@H](O)COc2ccccc2)C2CC2)c1

Optimized 10

C=C1CC1C(C[C@H](O)COc1ccccc1)C(=O)N1CCc2sccc2[C@@H]1COC1C=CC=CC1

C29H33NO4S

MolWeight

491.21

TPSA

59.0

logP

4.87

QED

0.47

SAscore

4.51

Similarity

0.51

CC[C@@H](O)CC(=O)N1Cc2sccc2[C@@H]1COc1cccc(C)c1

C19H23NO3S

MolWeight

345.14

TPSA

49.77

logP

3.74

QED

0.87

SAscore

3.3

Similarity

0.48

O=C(C(c1ccccc1)C1CC1)N1CCc2sccc2[C@@H]1COC1=CCC=CC=C1

C26H27NO2S

MolWeight

417.18

TPSA

29.54

logP

6.06

QED

0.6

SAscore

3.79

Similarity

0.44

C20H23NO2

MolWeight

309.17

TPSA

29.54

logP

3.73

QED

0.84

SAscore

2.29

Similarity

0.44

Cc1cccc(OC[C@H]2CCCN2C(=O)CN(Cc2ccccc2CO)C2CC2)c1

C25H32N2O3

MolWeight

408.24

TPSA

53.01

logP

3.6

QED

0.69

SAscore

2.82

Similarity

0.42

Cc1cccc(OC[C@H]2c3ccsc3C(=O)N2C[C@H](O)CC2CC2C)c1

C21H25NO3S

MolWeight

371.16

TPSA

49.77

logP

3.57

QED

0.8

SAscore

3.96

Similarity

0.39

CC=CC=CCOC[C@H]1c2ccsc2CCN1C(=O)C(O)Cc1ccccc1

C23H27NO3S

MolWeight

397.17

TPSA

49.77

logP

3.45

QED

0.54

SAscore

3.59

Similarity

0.39

Cc1cccc(OC[C@H]2CCCN2C(=O)C[C@H](O)C2=CC=CC2)c1

C20H25NO3

MolWeight

327.18

TPSA

49.77

logP

3.49

QED

0.87

SAscore

3.44

Similarity

0.36

O=C(C(C[C@H](O)CC1CC1)C1CC1)N1CCc2sccc2[C@@H]1COC1=CCC=CC=C1

C26H33NO3S

MolWeight

439.22

TPSA

49.77

logP

5.19

QED

0.58

SAscore

4.32

Similarity

0.36

C=C1CC1CC(C[C@H](O)COc1ccccc1)C(=O)N1CCC[C@@H]1COC1C=CC=CC1

C27H35NO4

MolWeight

437.26

TPSA

59.0

logP

4.29

QED

0.52

SAscore

4.37

Similarity

0.35

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	507.68	???
Molecular Refractivity (MR)	140.814	???
Volume	469	???
Density	1.082	???
pKa	7.702	???
Check Acid	acid	???
nHA	5	???
nHD	2	???
nRot	11	???
nRing	5	???
MaxRing	9	???
nHet	7	???
fChar	1	???
nRig	26	???
Flexibility	0.423	???
Stereo Centers	3	???
TPSA	63.44	???
logS	-4.276	???
logP	3.049	???
Medicinal Chemistry
QED	0.419	???
SAscore	4.152	???
SCscore	4.427	???
Fsp³	0.414	???
NPscore	-0.965	???
Lipinski Rule	Rejected	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	2 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.476	???
MDCK Permeability	-2.2e-05	???
Pgp-inhibitor	+	???
Pgp-substrate	+++	???
HIA	+++	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	91.144%	???
VD	1.137	???
BBB Penetration	---	???
Fu	41.285%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	++	???
CYP2C9 substrate	++	???
CYP3A4 inhibitor	+++	???
CYP3A4 substrate	+++	???
Excretion
CL	1.445	???
T_1/2	0.953	???
Toxicity
hERG Blockers	+++	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	--	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	1.306	???
IGC₅₀	1.801	???
LC₅₀FM	6.041	???
LC₅₀DM	6.849	???
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	0 alert(s)	???
SureChEMBL Rule	1 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	++	???
HIV inhibitor	---	???