Pangu Molecule Optimizer: C26H33F3N4O7

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.

CC(C)[C@H](NC(=O)c1ccc(C(=O)NCC(=O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C

Optimized 10

CC(C)[C@H](NC(=O)c1ccc(C(=O)NCC(=O)O)cc1)C(=O)N1[CH]CCC1

C19H24N3O5

MolWeight

374.17

TPSA

115.81

logP

0.51

QED

0.66

SAscore

3.0

Similarity

0.55

CC(C)[C@H](NC(=O)c1ccc(C(=O)NCC(=O)O)cc1)C(=O)N1CCC[C@H]1c1ccc(F)cc1

C25H28FN3O5

MolWeight

469.2

TPSA

115.81

logP

2.4

QED

0.55

SAscore

2.88

Similarity

0.55

CC(C)[C@H](NC(=O)c1ccc(C(=O)NCC(=O)O)cc1)C(=O)C1CCC1

C19H24N2O5

MolWeight

360.17

TPSA

112.57

logP

1.02

QED

0.65

SAscore

2.53

Similarity

0.54

CCNC(=O)c1ccc(C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1

C16H19F3N2O3

MolWeight

344.13

TPSA

75.27

logP

2.23

QED

0.83

SAscore

2.51

Similarity

0.54

CC(C)[C@H](NC(=O)c1ccc(C(=O)NCC(=O)O)cc1)C(=O)[C@H]1CC12CCC2

C21H26N2O5

MolWeight

386.18

TPSA

112.57

logP

1.29

QED

0.63

SAscore

3.56

Similarity

0.5

CCNC(=O)c1ccc(C(=O)N[C@H](C(=O)N2CC[C@H]2C)C(C)C)cc1

C19H27N3O3

MolWeight

345.21

TPSA

78.51

logP

1.76

QED

0.83

SAscore

2.75

Similarity

0.5

CC(C)[C@@H]1CCC1[C@@H](NC(=O)c1ccc(C(=O)NCC(=O)O)cc1)C(C)C

C21H30N2O4

MolWeight

374.22

TPSA

95.5

logP

2.49

QED

0.65

SAscore

3.32

Similarity

0.49

CC(C)[C@H](NC(=O)c1ccc(C(=O)N2CCCC2)cc1)C(=O)C(F)(F)F

C18H21F3N2O3

MolWeight

370.15

TPSA

66.48

logP

2.53

QED

0.87

SAscore

2.53

Similarity

0.49

CC(C)[C@H](NC(=O)c1ccc(C(=O)N2CCCC2)cc1)C(=O)N1CC[C@@H]1C(=O)O

C21H27N3O5

MolWeight

401.2

TPSA

107.02

logP

0.96

QED

0.75

SAscore

2.8

Similarity

0.46

CC(C)[C@H](NC(=O)c1ccc(C(=O)NCF)cc1)C(=O)N1[C@H]2CCC[C@@H]21

C19H24FN3O3

MolWeight

361.18

TPSA

78.28

logP

1.59

QED

0.6

SAscore

3.43

Similarity

0.46

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	570.57	???
Molecular Refractivity (MR)	135.069	???
Volume	498	???
Density	1.146	???
pKa	5.113	???
Check Acid	acid	???
nHA	6	???
nHD	4	???
nRot	11	???
nRing	2	???
MaxRing	6	???
nHet	14	???
fChar	0	???
nRig	17	???
Flexibility	0.647	???
Stereo Centers	3	???
TPSA	161.98	???
logS	-3.32	???
logP	1.519	???
Medicinal Chemistry
QED	0.314	???
SAscore	3.467	???
SCscore	4.916	???
Fsp³	0.538	???
NPscore	-0.582	???
Lipinski Rule	Rejected	???
Pfizer Rule	Accepted	???
GSK Rule	Rejected	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	0 alert(s)	???
BMS Rule	1 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.113	???
MDCK Permeability	-3.9e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	--	???
F_20%	-	???
F_30%	-	???
Distribution
PPB	68.725%	???
VD	0.447	???
BBB Penetration	---	???
Fu	18.633%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	-	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	--	???
Excretion
CL	1.543	???
T_1/2	0.833	???
Toxicity
hERG Blockers	+	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	-	???
Skin Sensitization	--	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.208	???
IGC₅₀	1.96	???
LC₅₀FM	5.477	???
LC₅₀DM	5.616	???
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	2 alert(s)	???
Aquatic Toxicity Rule	1 alert(s)	???
NonBiodegradable Rule	4 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	5 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???