Pangu Molecule Optimizer: C28H36Cl2N4O2

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.

CCC(CC)(NC(=O)c1c(C)nn2c1N[C@@H](c1ccccc1)CC2(C)C)c1ccc(OC)c(Cl)c1.Cl

Optimized 10

CCC(CC)(NC(=O)c1c(C)nn2c1N[C@@H](c1ccccc1)C2=O)c1ccc(OC)c(C)c1Cl

C26H29ClN4O3

MolWeight

480.19

TPSA

85.25

logP

5.57

QED

0.47

SAscore

3.6

Similarity

0.57

CCC(CC)(NC(=O)c1c(C)nn2c1N[C@@H](c1ccccc1)CO2)c1ccc(C)c(Cl)c1I

C25H28ClIN4O2

MolWeight

578.09

TPSA

68.18

logP

5.49

QED

0.36

SAscore

4.03

Similarity

0.54

CCC(CC)(NC(=O)c1c(C)nn2c1NC(C)=CC=C2OC)c1ccc(Cl)cc1

C22H27ClN4O2

MolWeight

414.18

TPSA

68.18

logP

4.96

QED

0.69

SAscore

3.38

Similarity

0.48

CCC(CC)(NC(=O)c1c(C)nn2c1NC2)c1ccc(OC)cc1

C18H24N4O2

MolWeight

328.19

TPSA

68.18

logP

3.01

QED

0.86

SAscore

3.04

Similarity

0.46

CCC(CC)(NC(=O)c1c(C)nn2c1N[C@@H](C(C)C)C2)c1ccc(OC)cc1Cl

C22H31ClN4O2

MolWeight

418.21

TPSA

68.18

logP

4.76

QED

0.68

SAscore

3.76

Similarity

0.45

CCC(CC)(NC(=O)c1cnn(-c2ccccc2)c1C)c1ccc(OC)cc1Cl

C23H26ClN3O2

MolWeight

411.17

TPSA

56.15

logP

4.91

QED

0.57

SAscore

2.51

Similarity

0.44

CCC(CC)(NC(=O)c1c(C)nn2c1NCC[C@@H]2CO)c1ccc(Cl)cc1

C20H27ClN4O2

MolWeight

390.18

TPSA

79.18

logP

3.37

QED

0.7

SAscore

3.58

Similarity

0.42

CCC(CC)(NC(=O)c1c(C)nn2c1C[C@@H](C)C2)c1ccccc1Cl

C20H26ClN3O

MolWeight

359.18

TPSA

46.92

logP

4.54

QED

0.85

SAscore

3.56

Similarity

0.42

CCC(CC)(NC(=O)c1c(C)nn2c1N[C@@H](C)C2)c1ccc(Cl)o1

C17H23ClN4O2

MolWeight

350.15

TPSA

72.09

logP

3.63

QED

0.86

SAscore

4.15

Similarity

0.39

C17H20ClN3O

MolWeight

317.13

TPSA

46.92

logP

3.69

QED

0.78

SAscore

3.48

Similarity

0.33

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	531.53	???
Molecular Refractivity (MR)	148.687	???
Volume	467	???
Density	1.138	???
pKa	4.819	???
Check Acid	acid	???
nHA	5	???
nHD	2	???
nRot	7	???
nRing	4	???
MaxRing	9	???
nHet	8	???
fChar	0	???
nRig	23	???
Flexibility	0.304	???
Stereo Centers	1	???
TPSA	68.18	???
logS	-6.927	???
logP	7.013	???
Medicinal Chemistry
QED	0.344	???
SAscore	3.725	???
SCscore	4.454	???
Fsp³	0.429	???
NPscore	-0.675	???
Lipinski Rule	Rejected	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.527	???
MDCK Permeability	1.1e-05	???
Pgp-inhibitor	+++	???
Pgp-substrate	+++	???
HIA	+++	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	100.000%	???
VD	0.763	???
BBB Penetration	--	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	-	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	-	???
CYP3A4 substrate	+++	???
Excretion
CL	1.969	???
T_1/2	0.994	???
Toxicity
hERG Blockers	+	???
H-HT	++	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	--	???
Carcinogencity	---	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	1.995	???
IGC₅₀	2.357	???
LC₅₀FM	6.728	???
LC₅₀DM	6.815	???
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	1 alert(s)	???
Skin Sensitization Rule	3 alert(s)	???
Aquatic Toxicity Rule	1 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	+++	???
HIV inhibitor	---	???