Pangu Molecule Optimizer: C16H15F6N5O

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.

N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F

Optimized 10

N[C@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)[nH]1

C14H15F5N6O

MolWeight

378.12

TPSA

92.83

logP

1.07

QED

0.78

SAscore

3.73

Similarity

0.71

$N/C(=C\c1cc(F)c(F)cc1F)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1$

C16H13F6N5O

MolWeight

405.1

TPSA

77.04

logP

2.33

QED

0.63

SAscore

3.14

Similarity

0.69

N[C@@H](CC(=O)N1CCNC(=O)C1)Cc1cc(F)c(F)cc1F

C14H16F3N3O2

MolWeight

315.12

TPSA

75.43

logP

0.22

QED

0.79

SAscore

2.98

Similarity

0.56

Cc1nnc2n1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)c(F)c1F)CC2

C17H19F4N5O

MolWeight

385.15

TPSA

77.04

logP

1.33

QED

0.49

SAscore

3.26

Similarity

0.52

N[C@@H](CC(=O)N1CCN(CC(F)(F)F)CC1)c1cc(F)c(F)cc1F

C15H17F6N3O

MolWeight

369.13

TPSA

49.57

logP

1.82

QED

0.65

SAscore

2.95

Similarity

0.49

CCc1ncc2n1CCN(C(=O)C[C@H](N)c1cc(F)c(F)cc1F)C2

C17H19F3N4O

MolWeight

352.15

TPSA

64.15

logP

2.19

QED

0.86

SAscore

3.35

Similarity

0.48

CCc1cnc2n1CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2

C18H22F2N4O

MolWeight

348.18

TPSA

64.15

logP

2.02

QED

0.9

SAscore

3.17

Similarity

0.47

N[C@@H](CC(=O)NC1Cc2nnc(CN3CC(F)(F)CC3=O)n2C1)Cc1cc(F)c(F)cc1F

C20H21F5N6O2

MolWeight

472.16

TPSA

106.14

logP

1.84

QED

0.46

SAscore

4.11

Similarity

0.46

N[C@@H](CC(=O)N1CCn2c(nc(F)c2F)C1)c1cccc(F)c1

C15H15F3N4O

MolWeight

324.12

TPSA

64.15

logP

1.73

QED

0.94

SAscore

3.31

Similarity

0.4

N[C@@H](CC(=O)N1CCn2c(nnc2-c2ccc(F)cc2)C1=O)Cc1cc(F)c(F)c(F)c1F

C21H16F5N5O2

MolWeight

465.12

TPSA

94.11

logP

2.73

QED

0.36

SAscore

3.35

Similarity

0.39

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	407.32	???
Molecular Refractivity (MR)	83.053	???
Volume	315	???
Density	1.293	???
pKa	4.714	???
Check Acid	base	???
nHA	5	???
nHD	1	???
nRot	4	???
nRing	3	???
MaxRing	9	???
nHet	12	???
fChar	0	???
nRig	17	???
Flexibility	0.235	???
Stereo Centers	1	???
TPSA	77.04	???
logS	-4.015	???
logP	2.016	???
Medicinal Chemistry
QED	0.622	???
SAscore	3.251	???
SCscore	4.908	???
Fsp³	0.438	???
NPscore	-1.404	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	0 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.742	???
MDCK Permeability	1.6e-06	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	76.080%	???
VD	0.678	???
BBB Penetration	---	???
Fu	44.447%	???
Metabolism
CYP1A2 inhibitor	--	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	--	???
CYP2C9 substrate	+	???
CYP3A4 inhibitor	+	???
CYP3A4 substrate	++	???
Excretion
CL	0.629	???
T_1/2	0.728	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	--	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	1.194	???
IGC₅₀	2.195	???
LC₅₀FM	5.718	???
LC₅₀DM	7.639	???
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	3 alert(s)	???
NonBiodegradable Rule	2 alert(s)	???
SureChEMBL Rule	1 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???