Pangu Molecule Optimizer: C21H16N4O2

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(-c2ccc3c(-c4nc5ccccc5[nH]4)n[nH]c3c2)ccc1O

Optimized 10

CC(C)c1cc(-c2ccc3c(-c4nc5ccccc5[nH]4)n[nH]c3c2)ccc1O

C23H20N4O

MolWeight

368.16

TPSA

77.59

logP

5.12

QED

0.39

SAscore

2.48

Similarity

0.8

COc1cc(-c2ccc3c(-c4nc5ccccc5[nH]4)n[nH]c3c2)ncc1O

C20H15N5O2

MolWeight

357.12

TPSA

99.71

logP

3.48

QED

0.45

SAscore

2.58

Similarity

0.78

COc1cc(-c2ccc3c(-c4nc5ccccc5[nH]4)n[nH]c3n2)ccc1O

C20H15N5O2

MolWeight

357.12

TPSA

99.71

logP

3.33

QED

0.45

SAscore

2.49

Similarity

0.76

COc1cc(-c2ccc3c(-c4nc5ccccc5[nH]4)n[nH]c3c2)cc(O)n1

C20H15N5O2

MolWeight

357.12

TPSA

99.71

logP

3.63

QED

0.45

SAscore

2.73

Similarity

0.74

COc1cc(-c2ccc3c(-c4nc5ccccc5[nH]4)n[nH]c(=O)c3c2[NH])ccc1O

C22H16N5O3

MolWeight

398.13

TPSA

127.69

logP

3.07

QED

0.43

SAscore

2.87

Similarity

0.7

COc1cc(-c2nc3ccc(-c4nc5ccccc5[nH]4)nc3[nH]2)ccc1O

C20H15N5O2

MolWeight

357.12

TPSA

99.71

logP

3.47

QED

0.45

SAscore

2.5

Similarity

0.61

COc1cc(-c2ccc3c(-c4nc5ccccc5[nH]4)n[nH]c(=O)c3c2-c2nn[nH]c2C)ccc1O

C25H19N7O3

MolWeight

465.15

TPSA

145.46

logP

3.7

QED

0.31

SAscore

3.12

Similarity

0.61

COc1cc(C2=CC=CC(c3nc4ccccc4[nH]3)=NN2)ccc1O

C19H16N4O2

MolWeight

332.13

TPSA

82.53

logP

2.75

QED

0.69

SAscore

2.85

Similarity

0.6

COc1c(O)ccc2c1[nH]c1c2ccc2c(-c3nc4ccccc4[nH]3)n[nH]c21

C21H15N5O2

MolWeight

369.12

TPSA

102.61

logP

4.16

QED

0.36

SAscore

2.86

Similarity

0.58

COc1cccc(-c2ccc3c(-c4ncccc4O)n[nH]c3c2)c1

C19H15N3O2

MolWeight

317.12

TPSA

71.03

logP

3.72

QED

0.6

SAscore

2.33

Similarity

0.55

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	356.39	???
Molecular Refractivity (MR)	104.834	???
Volume	308	???
Density	1.157	???
pKa	7.323	???
Check Acid	base	???
nHA	4	???
nHD	3	???
nRot	3	???
nRing	5	???
MaxRing	9	???
nHet	6	???
fChar	0	???
nRig	26	???
Flexibility	0.115	???
Stereo Centers	0	???
TPSA	86.82	???
logS	-5.65	???
logP	4.487	???
Medicinal Chemistry
QED	0.445	???
SAscore	2.359	???
SCscore	4.024	???
Fsp³	0.048	???
NPscore	-0.482	???
Lipinski Rule	Accepted	???
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	1 alert(s)	???
Absorption
Caco-2 Permeability	0.776	???
MDCK Permeability	3.6e-06	???
Pgp-inhibitor	+++	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	--	???
F_30%	--	???
Distribution
PPB	89.131%	???
VD	2.638	???
BBB Penetration	---	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	+++	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	+++	???
CYP2C9 substrate	+++	???
CYP3A4 inhibitor	++	???
CYP3A4 substrate	--	???
Excretion
CL	0.916	???
T_1/2	0.478	???
Toxicity
hERG Blockers	+++	???
H-HT	-	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	+	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	+++	???
Environmental Toxicity
Bioconcentration Factors	1.873	???
IGC₅₀	2.44	???
LC₅₀FM	5.6	???
LC₅₀DM	7.803	???
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	3 alert(s)	???
NonGenotoxic Carcinogenicity Rule	1 alert(s)	???
Skin Sensitization Rule	5 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???