Pangu Molecule Optimizer: C40H50N4O8S2

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.

CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(-c2ccsc2)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(-c2ccsc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C

Optimized 10

CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(-c2ccsc2)cc1)c1ccc(O)cc1)C(C)C

C25H28N2O4S

MolWeight

452.18

TPSA

87.66

logP

4.12

QED

0.45

SAscore

3.17

Similarity

0.47

CNC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)OCc1ccc(-c2ccsc2)cc1)C1CC1

C23H30N2O3S

MolWeight

414.2

TPSA

67.43

logP

3.99

QED

0.62

SAscore

3.29

Similarity

0.36

CNC(=O)[C@@H](NC(=O)[C@H](O)c1ccc(Cc2ccc(C)cc2)cc1)C(C)C

C22H28N2O3

MolWeight

368.21

TPSA

78.43

logP

2.24

QED

0.7

SAscore

2.78

Similarity

0.35

CNC(=O)[C@@H](NC(=O)[C@H](O)[C@H](C)OCc1ccc(-c2ccsc2)s1)C(C)C

C19H26N2O4S2

MolWeight

410.13

TPSA

87.66

logP

2.2

QED

0.59

SAscore

3.75

Similarity

0.35

CNC(=O)[C@@H](NC(=O)[C@H](O)[C@H](O)Cc1ccc(-c2ccsc2)o1)C(C)C

C18H24N2O5S

MolWeight

380.14

TPSA

111.8

logP

0.86

QED

0.55

SAscore

3.69

Similarity

0.32

CNC(=O)[C@@H](NC(=O)[C@H](O)[C@H](C)Cc1ccc(CCO)cc1)C(C)C

C19H30N2O4

MolWeight

350.22

TPSA

98.66

logP

0.88

QED

0.53

SAscore

3.2

Similarity

0.32

CNC(=O)[C@@H](NC(=O)[C@H](C)OCc1ccc(C2CCC2)cc1)C(C)C

C20H30N2O3

MolWeight

346.23

TPSA

67.43

logP

2.47

QED

0.76

SAscore

2.87

Similarity

0.29

CNC(=O)[C@@H](NC(=O)[C@H](O)[C@H](C)OCc1ccc(CC(F)F)cc1)C1CC1

C19H26F2N2O4

MolWeight

384.19

TPSA

87.66

logP

1.05

QED

0.57

SAscore

3.63

Similarity

0.26

CNC(=O)[C@@H]1CCCC[C@@H](O)[C@@H](OCc2ccc(-c3ccsc3)cc2)C(=O)N1

C21H26N2O4S

MolWeight

402.16

TPSA

87.66

logP

1.75

QED

0.72

SAscore

3.94

Similarity

0.25

CNC(=O)[C@@H](NC(=O)[C@H](C)SCc1ccc(-c2ccsc2)c(F)c1)C1CC1

C20H23FN2O2S2

MolWeight

406.12

TPSA

58.2

logP

3.65

QED

0.7

SAscore

3.32

Similarity

0.24

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	778.31	???
Molecular Refractivity (MR)	210.35	???
Volume	780.59	???
Density	1.0	???
Check Acid	base	???
nHA	10	???
nHD	6	???
nRot	23	???
nRing	4	???
MaxRing	6	???
nHet	14	???
fChar	0	???
nRig	26	???
Flexibility	0.88	???
Stereo Centers	6	???
TPSA	175.32	???
logS	-3.158	???
logP	3.236	???
Medicinal Chemistry
QED	0.08	???
SAscore	4.52	???
SCscore	4.158	???
Fsp³	0.4	???
NPscore	-0.25	???
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	0.367	???
MDCK Permeability	-0.0	???
Pgp-inhibitor	---	???
Pgp-substrate	++	???
HIA	---	???
F_20%	+++	???
F_30%	+	???
Distribution
PPB	95.932%	???
VD	0.297	???
BBB Penetration	---	???
Fu	27.565%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	--	???
CYP2C9 inhibitor	--	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	+++	???
CYP3A4 substrate	---	???
Excretion
CL	2.333	???
T_1/2	0.028	???
Toxicity
hERG Blockers	+++	???
H-HT	---	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	---	???
Carcinogencity	---	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	-0.096	???
IGC₅₀	3.033	???
LC₅₀FM	3.606	???
LC₅₀DM	6.802	???
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	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	+++	???
HIV inhibitor	---	???