Pangu Molecule Optimizer: C25H40N2O6S

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.

CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O

$CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O$

Optimized 10

$CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](O)C1CCC1$

C25H40N2O4S

MolWeight

464.27

TPSA

112.65

logP

3.95

QED

0.15

SAscore

4.24

Similarity

0.69

$CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(=O)O)C(=O)N1CCCCC1$

C26H41N3O4S

MolWeight

491.28

TPSA

112.73

logP

3.86

QED

0.17

SAscore

4.01

Similarity

0.61

$CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(=O)O)c1ccc(F)cc1Cl$

C26H34ClFN2O3S

MolWeight

508.2

TPSA

92.42

logP

5.85

QED

0.15

SAscore

4.01

Similarity

0.57

$CCCCC/C=C\C/C=C\C=C\C=C\[C@@H]1[C@@H](O)CC[SH]1C[C@H](N)C(=O)NCC(=O)O$

C23H38N2O4S

MolWeight

438.26

TPSA

112.65

logP

2.03

QED

0.12

SAscore

4.94

Similarity

0.53

$CCCCC/C=C\C/C=C\C1=C[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@H]1O$

C19H30N2O4S

MolWeight

382.19

TPSA

112.65

logP

1.58

QED

0.29

SAscore

4.23

Similarity

0.47

$CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](O)C1CCC(=O)NC1)C(=O)O$

C23H35NO4S

MolWeight

421.23

TPSA

86.63

logP

3.8

QED

0.22

SAscore

4.53

Similarity

0.44

$CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SCC(=O)NC1CCC(=O)N1)C(=O)O$

C22H32N2O4S

MolWeight

420.21

TPSA

95.5

logP

2.98

QED

0.23

SAscore

4.27

Similarity

0.44

$CCCCC/C=C\C/C=C\C=C\[C@@H](N)CCCC(=O)N1CC(=O)NC1=O$

C20H31N3O3

MolWeight

361.24

TPSA

92.5

logP

2.33

QED

0.24

SAscore

3.67

Similarity

0.42

$CCCCC/C=C\C/C=C\C=C\[C@@H](N)C(=O)NCC1CCC(=O)C1$

C20H32N2O2

MolWeight

332.25

TPSA

72.19

logP

3.04

QED

0.35

SAscore

3.87

Similarity

0.38

$CCCCC/C=C\C/C=C\C=C\[C@@H](SCC(=O)N1CCCC(=O)N1)C(=O)O$

C20H30N2O4S

MolWeight

394.19

TPSA

86.71

logP

2.9

QED

0.3

SAscore

4.02

Similarity

0.38

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	496.67	???
Molecular Refractivity (MR)	137.679	???
Volume	478	???
Density	1.039	???
pKa	5.889	???
Check Acid	acid	???
nHA	6	???
nHD	5	???
nRot	20	???
nRing	0	???
MaxRing	0	???
nHet	9	???
fChar	0	???
nRig	7	???
Flexibility	2.857	???
Stereo Centers	3	???
TPSA	149.95	???
logS	-3.239	???
logP	3.427	???
Medicinal Chemistry
QED	0.098	???
SAscore	4.169	???
SCscore	4.438	???
Fsp³	0.56	???
NPscore	1.484	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	2 alert(s)	???
BMS Rule	1 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	-0.115	???
MDCK Permeability	-2.5e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	-	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	72.466%	???
VD	0.205	???
BBB Penetration	---	???
Fu	23.358%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	--	???
CYP2C9 substrate	-	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	1.028	???
T_1/2	0.881	???
Toxicity
hERG Blockers	-	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	+	???
Skin Sensitization	-	???
Carcinogencity	---	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.205	???
IGC₅₀	2.554	???
LC₅₀FM	5.94	???
LC₅₀DM	6.238	???
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	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	--	???