Pangu Molecule Optimizer: C25H34N6O3S

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.

CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1

Optimized 10

CN[C@@H](C)C(=O)N[C@H](C(=O)Nc1snnc1-c1ccccc1)C1CCCC1

C19H25N5O2S

MolWeight

387.17

TPSA

96.01

logP

2.09

QED

0.68

SAscore

3.25

Similarity

0.7

CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccccn1)C1CCCCC1

C22H33N5O3

MolWeight

415.26

TPSA

103.43

logP

1.09

QED

0.63

SAscore

3.29

Similarity

0.7

CN[C@@H](C)C(=O)N1CCCC[C@H]1C(=O)Nc1snnc1-c1ccccc1

C18H23N5O2S

MolWeight

373.16

TPSA

87.22

logP

1.8

QED

0.84

SAscore

3.11

Similarity

0.69

CN[C@@H](C)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1

C17H21N5O2S

MolWeight

359.14

TPSA

87.22

logP

1.38

QED

0.85

SAscore

3.11

Similarity

0.68

C17H21N5O2S

MolWeight

359.14

TPSA

87.22

logP

1.37

QED

0.85

SAscore

3.11

Similarity

0.68

CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snc(O)c1C)C1CCCCC1

C21H33N5O4S

MolWeight

451.23

TPSA

123.66

logP

1.27

QED

0.5

SAscore

3.77

Similarity

0.66

CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1cccs1)C1CCCC1

C20H30N4O3S

MolWeight

406.2

TPSA

90.54

logP

1.11

QED

0.65

SAscore

3.44

Similarity

0.64

CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1nccs1)C1CCCCC1

C20H31N5O3S

MolWeight

421.21

TPSA

103.43

logP

1.3

QED

0.62

SAscore

3.4

Similarity

0.64

CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1nn[nH]n1)C1CCCCC1

C18H30N8O3

MolWeight

406.24

TPSA

145.0

logP

-0.11

QED

0.49

SAscore

3.55

Similarity

0.62

CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1nccs1)C1CCCC1

C19H29N5O3S

MolWeight

407.2

TPSA

103.43

logP

0.76

QED

0.63

SAscore

3.39

Similarity

0.61

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	498.65	???
Molecular Refractivity (MR)	135.737	???
Volume	454	???
Density	1.098	???
pKa	5.835	???
Check Acid	base	???
nHA	7	???
nHD	3	???
nRot	8	???
nRing	4	???
MaxRing	6	???
nHet	10	???
fChar	0	???
nRig	25	???
Flexibility	0.32	???
Stereo Centers	3	???
TPSA	116.32	???
logS	-4.511	???
logP	2.808	???
Medicinal Chemistry
QED	0.515	???
SAscore	3.566	???
SCscore	4.988	???
Fsp³	0.56	???
NPscore	-1.017	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.747	???
MDCK Permeability	-3.1e-05	???
Pgp-inhibitor	++	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	76.587%	???
VD	0.576	???
BBB Penetration	---	???
Fu	17.652%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	-	???
CYP2C9 substrate	+	???
CYP3A4 inhibitor	+++	???
CYP3A4 substrate	+	???
Excretion
CL	1.276	???
T_1/2	0.583	???
Toxicity
hERG Blockers	---	???
H-HT	++	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	+	???
Skin Sensitization	--	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	1.068	???
IGC₅₀	2.18	???
LC₅₀FM	6.128	???
LC₅₀DM	6.895	???
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	5 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???