Pangu Molecule Optimizer: C22H25N3O7S

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[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12

Optimized 10

C[C@@H]1[CH]C(=O)NC(C(=O)O)=C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)O)c3)C2)[C@@H](C)O1

C21H24N3O7S

MolWeight

462.13

TPSA

154.06

logP

0.39

QED

0.42

SAscore

4.42

Similarity

0.62

C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)OC(C)(C)C)C3)[C@H](C)[C@H]12

C19H28N2O6S

MolWeight

412.17

TPSA

116.17

logP

1.03

QED

0.45

SAscore

4.34

Similarity

0.56

C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S(=O)(=O)Nc3cccc(C(=O)O)c3)C[C@H]12

C16H16N2O8S

MolWeight

396.06

TPSA

161.31

logP

0.11

QED

0.49

SAscore

3.63

Similarity

0.5

C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[CH]c3cccc(C(=O)O)c3)[C@H]12

C16H14NO6S

MolWeight

348.05

TPSA

115.14

logP

0.96

QED

0.66

SAscore

4.02

Similarity

0.49

C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)C4CC4)C3)[C@H]12

C16H20N2O5S

MolWeight

352.11

TPSA

106.94

logP

-0.02

QED

0.58

SAscore

4.53

Similarity

0.48

C[C@@H]1C[C@@H]([C@@H](C)O)C(=O)NC(C(=O)O)=C1SC1=CC=C(C(=O)Nc2cccc(C(=O)O)c2)C1

C23H24N2O7S

MolWeight

472.13

TPSA

153.03

logP

2.18

QED

0.41

SAscore

4.38

Similarity

0.46

Cc1cccc(NC(=O)[C@@H]2C[C@H](SC=C(NC(=O)[CH][C@@H](C)O)C(=O)O)CN2)c1

C19H24N3O5S

MolWeight

406.14

TPSA

127.76

logP

0.65

QED

0.41

SAscore

4.23

Similarity

0.44

C[C@@H](O)C1=C(C(=O)O)N2C(=O)[C@H](Sc3cccc(C(=O)O)c3)[C@@H]12

C15H13NO6S

MolWeight

335.05

TPSA

115.14

logP

0.51

QED

0.68

SAscore

3.86

Similarity

0.43

C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3ccc(C(=O)Nc4cccc(F)c4)cc3)[C@H]12

C21H17FN2O5S

MolWeight

428.08

TPSA

106.94

logP

2.13

QED

0.61

SAscore

3.47

Similarity

0.41

C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CC(=O)N(c4ccccc4F)C3=O)C[C@H]12

C19H17FN2O6S

MolWeight

420.08

TPSA

115.22

logP

1.26

QED

0.54

SAscore

3.87

Similarity

0.34

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	475.52	???
Molecular Refractivity (MR)	119.448	???
Volume	404	???
Density	1.177	???
pKa	6.552	???
Check Acid	acid	???
nHA	7	???
nHD	5	???
nRot	7	???
nRing	4	???
MaxRing	7	???
nHet	11	???
fChar	0	???
nRig	23	???
Flexibility	0.304	???
Stereo Centers	6	???
TPSA	156.27	???
logS	-2.728	???
logP	0.941	???
Medicinal Chemistry
QED	0.362	???
SAscore	4.139	???
SCscore	4.72	???
Fsp³	0.455	???
NPscore	0.163	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	1 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	-0.063	???
MDCK Permeability	-5.1e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	---	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	47.339%	???
VD	0.196	???
BBB Penetration	---	???
Fu	30.171%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	+++	???
Excretion
CL	0.771	???
T_1/2	0.835	???
Toxicity
hERG Blockers	--	???
H-HT	++	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	--	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.043	???
IGC₅₀	2.132	???
LC₅₀FM	5.228	???
LC₅₀DM	6.518	???
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	1 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	7 alert(s)	???
Aquatic Toxicity Rule	1 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	5 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???