Pangu Molecule Optimizer: C25H26FN3O2

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.

COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1

$COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1$

Optimized 10

$COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C(=O)C2=O)ccc1-n1cnc(C)c1$

C26H26FN3O3

MolWeight

447.2

TPSA

64.43

logP

4.62

QED

0.42

SAscore

3.16

Similarity

0.91

$Cc1cn(-c2ccc(/C=C3\CCCN([C@@H](C)c4ccc(F)cc4)C3=O)cc2C)cn1$

C25H26FN3O

MolWeight

403.21

TPSA

38.13

logP

5.05

QED

0.55

SAscore

3.08

Similarity

0.86

$COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C(=O)C2=O)ccc1-n1cncn1$

C24H23FN4O3

MolWeight

434.18

TPSA

77.32

logP

3.9

QED

0.45

SAscore

3.13

Similarity

0.7

$COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1N1C(=O)CNC1=O$

C24H24FN3O4

MolWeight

437.18

TPSA

78.95

logP

3.84

QED

0.57

SAscore

3.16

Similarity

0.68

$COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1NC1CC1$

C24H27FN2O2

MolWeight

394.21

TPSA

41.57

logP

5.09

QED

0.69

SAscore

2.87

Similarity

0.65

$COc1ccc(/C=C2\CCCN([C@@H](C)c3ncco3)C2=O)cc1-n1cnc(C)c1$

C22H24N4O3

MolWeight

392.18

TPSA

73.39

logP

3.39

QED

0.61

SAscore

3.47

Similarity

0.63

$COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)CC2=O)ccc1-n1cnnn1$

C23H24FN5O2

MolWeight

421.19

TPSA

73.14

logP

3.77

QED

0.59

SAscore

3.16

Similarity

0.61

$COc1cc(/C=C2\CCCN(S(=O)(=O)c3ccc(C(F)F)cc3)C2)ccc1-n1cnc(C)c1$

C24H25F2N3O3S

MolWeight

473.16

TPSA

64.43

logP

4.58

QED

0.51

SAscore

2.79

Similarity

0.59

$COc1cc(/C=C2\CCCN(c3ccc(F)cc3)C2=O)ccc1-n1cncn1$

C21H19FN4O2

MolWeight

378.15

TPSA

60.25

logP

3.46

QED

0.65

SAscore

2.45

Similarity

0.58

$COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)c(F)c3C)C2)ccc1-n1cnc(C)c1$

C26H29F2N3O

MolWeight

437.23

TPSA

30.29

logP

5.72

QED

0.49

SAscore

3.36

Similarity

0.56

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	419.5	???
Molecular Refractivity (MR)	118.592	???
Volume	384	???
Density	1.092	???
pKa	5.877	???
Check Acid	base	???
nHA	4	???
nHD	0	???
nRot	5	???
nRing	4	???
MaxRing	6	???
nHet	6	???
fChar	0	???
nRig	25	???
Flexibility	0.2	???
Stereo Centers	1	???
TPSA	47.36	???
logS	-4.906	???
logP	5.095	???
Medicinal Chemistry
QED	0.541	???
SAscore	3.046	???
SCscore	3.903	???
Fsp³	0.28	???
NPscore	-0.943	???
Lipinski Rule	Rejected	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	2 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.777	???
MDCK Permeability	2.1e-05	???
Pgp-inhibitor	+++	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	91.647%	???
VD	5.469	???
BBB Penetration	-	???
Fu	28.265%	???
Metabolism
CYP1A2 inhibitor	--	???
CYP1A2 substrate	++	???
CYP2C9 inhibitor	-	???
CYP2C9 substrate	-	???
CYP3A4 inhibitor	++	???
CYP3A4 substrate	+++	???
Excretion
CL	1.184	???
T_1/2	0.966	???
Toxicity
hERG Blockers	+++	???
H-HT	+	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	--	???
Carcinogencity	---	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	2.063	???
IGC₅₀	2.347	???
LC₅₀FM	6.529	???
LC₅₀DM	8.213	???
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	1 alert(s)	???
Skin Sensitization Rule	2 alert(s)	???
Aquatic Toxicity Rule	3 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	3 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	+	???
HIV inhibitor	---	???