Pangu Molecule Optimizer: C21H27N3O7S

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.

CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C

Optimized 10

CCOC(=O)C(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)c3ccccc3)[C@H]2SC1(C)C

C20H24N2O6S

MolWeight

420.14

TPSA

102.01

logP

2.07

QED

0.55

SAscore

3.54

Similarity

0.66

CCOC(=O)OC(C)OC(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2c1ccccc1

C19H24N2O6S

MolWeight

408.14

TPSA

94.17

logP

3.25

QED

0.45

SAscore

3.84

Similarity

0.66

CCOC(=O)OC(C)OC(=O)[C@@H]1CC[C@@H](NC(=O)[C@H](N)c2ccccc2)C1(C)C

C21H30N2O6

MolWeight

406.21

TPSA

116.95

logP

2.95

QED

0.53

SAscore

3.84

Similarity

0.64

CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](N3C(=O)c4ccccc4C3=O)[C@H]2SC1(C)C

C21H22N2O8S

MolWeight

462.11

TPSA

119.52

logP

2.59

QED

0.28

SAscore

3.93

Similarity

0.58

CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](N)[C@H]2SC1(C)C

C13H20N2O6S

MolWeight

332.1

TPSA

108.16

logP

1.16

QED

0.45

SAscore

4.01

Similarity

0.58

CCOC(=O)OC(C)OC(=O)[C@H]1S[C@@H]2[C@H](Nc3ccccc3)C(=O)N12

C16H18N2O6S

MolWeight

366.09

TPSA

94.17

logP

1.49

QED

0.46

SAscore

3.98

Similarity

0.55

CCOC(=O)OC(C)OC(=O)[C@@H](NC(=O)[C@H](N)c1ccccc1)C(C)(C)C

C19H28N2O6

MolWeight

380.19

TPSA

116.95

logP

2.43

QED

0.55

SAscore

3.42

Similarity

0.54

CCOC(=O)OC(C)OC(=O)[CH]N1C(=O)[C@@H](Nc2ccccc2)C1(C)C

C18H23N2O6

MolWeight

363.16

TPSA

94.17

logP

2.21

QED

0.45

SAscore

3.84

Similarity

0.49

CCOC(=O)OC(C)OC(=O)[C@H]1c2ccccc2S[C@@H]2[C@H](N)C(=O)N12

C16H18N2O6S

MolWeight

366.09

TPSA

108.16

logP

1.2

QED

0.48

SAscore

4.09

Similarity

0.49

CCOC(=O)OC(C)OC(=O)N[C@@H]1[C@H](N)C(=O)N1c1ccccc1

C15H19N3O6

MolWeight

337.13

TPSA

120.19

logP

0.77

QED

0.47

SAscore

3.65

Similarity

0.49

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	465.16	???
Molecular Refractivity (MR)	115.05	???
Volume	440.68	???
Density	1.06	???
Check Acid	base	???
nHA	9	???
nHD	2	???
nRot	11	???
nRing	3	???
MaxRing	7	???
nHet	11	???
fChar	0	???
nRig	18	???
Flexibility	0.61	???
Stereo Centers	5	???
TPSA	137.26	???
logS	-3.244	???
logP	2.205	???
Medicinal Chemistry
QED	0.35	???
SAscore	3.99	???
SCscore	2.811	???
Fsp³	0.52	???
NPscore	0.47	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	3 alert(s)	???
BMS Rule	2 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	-0.13	???
MDCK Permeability	-0.0	???
Pgp-inhibitor	---	???
Pgp-substrate	--	???
HIA	--	???
F_20%	++	???
F_30%	++	???
Distribution
PPB	63.235%	???
VD	0.332	???
BBB Penetration	---	???
Fu	23.086%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	+++	???
CYP3A4 substrate	+++	???
Excretion
CL	5.816	???
T_1/2	0.176	???
Toxicity
hERG Blockers	---	???
H-HT	+++	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	-	???
Skin Sensitization	--	???
Carcinogencity	---	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.665	???
IGC₅₀	3.276	???
LC₅₀FM	4.92	???
LC₅₀DM	6.221	???
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	4 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	4 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???