Pangu Molecule Optimizer: C22H20ClFN2O2

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(Cl)ccc1[C@H]1c2[nH]c3cccc(F)c3c2C2(CC2)CN1C(C)=O

Optimized 10

COc1cc(Cl)ccc1[C@H]1c2[nH]c3cccc(F)c3c2C2(CC2)CN1C(=O)c1nnn(C)n1

C23H20ClFN6O2

MolWeight

466.13

TPSA

88.93

logP

3.23

QED

0.5

SAscore

4.06

Similarity

0.76

COc1cc(Cl)ccc1[C@H]1c2[nH]c3cccc(F)c3c2C2(CC2)N1C

C20H18ClFN2O

MolWeight

356.11

TPSA

28.26

logP

4.39

QED

0.7

SAscore

3.68

Similarity

0.72

COc1cc(Cl)ccc1[C@@H]1CC2(CC2)c2c1[nH]c1cccc(F)c21

C20H17ClFNO

MolWeight

341.1

TPSA

25.02

logP

4.69

QED

0.65

SAscore

3.64

Similarity

0.72

COc1cc(Cl)ccc1[C@H]1c2c(F)cccc2C2(CC2)CN1C(C)=O

C20H19ClFNO2

MolWeight

359.11

TPSA

29.54

logP

3.71

QED

0.79

SAscore

3.45

Similarity

0.71

COc1cc(Cl)ccc1[C@@H]1C(=NC(C)=O)N(CC=O)CC2(CC2)c2c1[nH]c1cccc(F)c21

C25H23ClFN3O3

MolWeight

467.14

TPSA

74.76

logP

4.08

QED

0.57

SAscore

4.23

Similarity

0.68

COc1cc(Cl)ccc1[C@H]1c2[nH]c3cccc(F)c3c2C2(CN2)N1C

C19H17ClFN3O

MolWeight

357.1

TPSA

50.2

logP

3.22

QED

0.69

SAscore

4.11

Similarity

0.66

CSc1cc(Cl)ccc1[C@H]1c2[nH]c3cccc(F)c3c2C2(CC2)CN1C

C21H20ClFN2S

MolWeight

386.1

TPSA

19.03

logP

5.15

QED

0.57

SAscore

3.95

Similarity

0.66

COc1cc(Cl)ccc1[C@@H]1c2[nH]c3cccc(F)c3c2CCN1C(=O)C#N

C20H15ClFN3O2

MolWeight

383.08

TPSA

69.12

logP

3.37

QED

0.68

SAscore

3.2

Similarity

0.64

COc1cc(Cl)ccc1[C@H]1c2[nH]c3cccc(F)c3c2CC2(CC2)CN1C(OC)C(C)=O

C25H26ClFN2O3

MolWeight

456.16

TPSA

54.56

logP

4.54

QED

0.57

SAscore

4.29

Similarity

0.64

CNCCN1C(=O)c2c([nH]c3cccc(F)c23)[C@@H]1c1ccc(Cl)cc1OC

C20H19ClFN3O2

MolWeight

387.11

TPSA

57.36

logP

3.31

QED

0.7

SAscore

3.17

Similarity

0.56

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	398.12	???
Molecular Refractivity (MR)	106.4	???
Volume	386.05	???
Density	1.03	???
Check Acid	base	???
nHA	2	???
nHD	1	???
nRot	3	???
nRing	5	???
MaxRing	13	???
nHet	6	???
fChar	0	???
nRig	25	???
Flexibility	0.12	???
Stereo Centers	1	???
TPSA	45.33	???
logS	-4.841	???
logP	4.066	???
Medicinal Chemistry
QED	0.66	???
SAscore	3.64	???
SCscore	4.016	???
Fsp³	0.32	???
NPscore	-0.46	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.837	???
MDCK Permeability	0.0	???
Pgp-inhibitor	+++	???
Pgp-substrate	+++	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	90.631%	???
VD	2.158	???
BBB Penetration	+++	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	+++	???
CYP1A2 substrate	--	???
CYP2C9 inhibitor	+++	???
CYP2C9 substrate	+++	???
CYP3A4 inhibitor	+++	???
CYP3A4 substrate	+++	???
Excretion
CL	10.008	???
T_1/2	0.958	???
Toxicity
hERG Blockers	+++	???
H-HT	++	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	---	???
Carcinogencity	---	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	2.409	???
IGC₅₀	1.719	???
LC₅₀FM	7.022	???
LC₅₀DM	7.542	???
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	1 alert(s)	???
Aquatic Toxicity Rule	1 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	+	???