Pangu Molecule Optimizer: C25H22N4O4

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.

CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O

$CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O$

Optimized 10

CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=NNc1cccc(-c2cccc(O)c2)c1O

C24H22N4O3

MolWeight

414.17

TPSA

97.52

logP

5.23

QED

0.43

SAscore

2.58

Similarity

0.85

$CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2ccccn2)c1O$

C23H21N5O2

MolWeight

399.17

TPSA

90.18

logP

4.62

QED

0.51

SAscore

2.61

Similarity

0.7

$CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\N1C(=O)Cc2c(-c3cccc(C(=O)O)c3)cccc21$

C27H22N4O4

MolWeight

466.16

TPSA

102.64

logP

3.71

QED

0.62

SAscore

2.92

Similarity

0.7

$CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(O)c2)n1$

C23H21N5O2

MolWeight

399.17

TPSA

90.18

logP

4.71

QED

0.64

SAscore

2.57

Similarity

0.65

$CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2nn[nH]n2)c1O$

C19H18N8O2

MolWeight

390.16

TPSA

131.75

logP

3.06

QED

0.46

SAscore

2.81

Similarity

0.63

$CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\NC[C@H](O)c1cccc(C(=O)O)c1$

C21H22N4O4

MolWeight

394.16

TPSA

114.59

logP

2.53

QED

0.65

SAscore

3.13

Similarity

0.62

$CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2ccco2)c1$

C22H20N4O2

MolWeight

372.16

TPSA

70.2

logP

4.83

QED

0.67

SAscore

2.48

Similarity

0.61

$CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)N3CCOCC3)c2)c1$

C29H29N5O3

MolWeight

495.23

TPSA

86.6

logP

5.09

QED

0.52

SAscore

2.57

Similarity

0.6

$CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(C2CC2)c1$

C21H22N4O

MolWeight

346.18

TPSA

57.06

logP

4.72

QED

0.84

SAscore

2.42

Similarity

0.53

$CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(C(=O)CCC(=O)O)n1$

C21H21N5O4

MolWeight

407.16

TPSA

124.32

logP

3.2

QED

0.54

SAscore

2.69

Similarity

0.52

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	442.48	???
Molecular Refractivity (MR)	128.071	???
Volume	393	???
Density	1.126	???
pKa	5.568	???
Check Acid	acid	???
nHA	6	???
nHD	3	???
nRot	5	???
nRing	4	???
MaxRing	6	???
nHet	8	???
fChar	0	???
nRig	26	???
Flexibility	0.192	???
Stereo Centers	0	???
TPSA	114.59	???
logS	-4.434	???
logP	4.565	???
Medicinal Chemistry
QED	0.396	???
SAscore	2.564	???
SCscore	4.574	???
Fsp³	0.12	???
NPscore	-1.072	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	1 alert(s)	???
ALARM NMR Rule	3 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.16	???
MDCK Permeability	3.2e-06	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	77.515%	???
VD	0.371	???
BBB Penetration	---	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	--	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	+++	???
CYP2C9 substrate	+	???
CYP3A4 inhibitor	--	???
CYP3A4 substrate	--	???
Excretion
CL	0.967	???
T_1/2	0.709	???
Toxicity
hERG Blockers	+++	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	-	???
Skin Sensitization	--	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	++	???
Environmental Toxicity
Bioconcentration Factors	0.923	???
IGC₅₀	2.405	???
LC₅₀FM	5.984	???
LC₅₀DM	6.71	???
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	0 alert(s)	???
Skin Sensitization Rule	5 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	1 alert(s)	???
FAF-Drugs4 Rule	6 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???