Pangu Molecule Optimizer: C22H21N5O3

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.

COc1cc2ncnc(N3CC[C@@H](Oc4cnc5ccccc5n4)C3)c2cc1OC

Optimized 10

COc1cc2ncnc(N3CC[C@@H](Oc4cnc5ccccc5n4)C3=O)c2cc1OC

C22H19N5O4

MolWeight

417.14

TPSA

99.56

logP

2.56

QED

0.49

SAscore

3.13

Similarity

0.76

COc1cc2ncnc(N3CCC(Oc4ccccc4CO)C3)c2cc1OC

C21H23N3O4

MolWeight

381.17

TPSA

76.94

logP

2.81

QED

0.7

SAscore

2.78

Similarity

0.69

COc1cc2ncnc(N3CC[C@@H](Oc4cnc5ccccc5n4)C3)c2c2c1CCC2=O

C24H21N5O3

MolWeight

427.16

TPSA

90.33

logP

3.46

QED

0.49

SAscore

3.31

Similarity

0.67

COc1cc2ncnc(N3CC[C@@H](Oc4cnc5ccccc5c4)C3)c2cc1C

C23H22N4O2

MolWeight

386.17

TPSA

60.37

logP

3.96

QED

0.53

SAscore

2.88

Similarity

0.66

COc1cc2ncnc(N3CC[C@@H]4Oc5cnc6ccccc6c5C4C3)c2cc1OC

C24H22N4O3

MolWeight

414.17

TPSA

69.6

logP

3.55

QED

0.5

SAscore

3.41

Similarity

0.66

COc1cc2ncnc(N3CC[C@@H](Oc4cc(-c5cnccccco5)n[nH]4)C3)c2cc1OC

C24H24N6O4

MolWeight

460.19

TPSA

111.42

logP

3.55

QED

0.46

SAscore

3.87

Similarity

0.59

COc1cc2ncnc(N3CC[C@@H](Oc4cccccc(F)nnc4)C3)c2cc1OCC#N

C23H21FN6O3

MolWeight

448.17

TPSA

106.28

logP

3.06

QED

0.56

SAscore

3.71

Similarity

0.59

COc1cc2ncnc(N3CC[C@@H](c4cnccn4)C3)c2cc1OC

C18H19N5O2

MolWeight

337.15

TPSA

73.26

logP

2.05

QED

0.72

SAscore

2.91

Similarity

0.58

COC=Cc1nc(Cl)c(N2CC[C@@H](Oc3cnc4ccccc4n3)C2)cc1OC

C21H21ClN4O3

MolWeight

412.13

TPSA

69.6

logP

3.71

QED

0.45

SAscore

3.46

Similarity

0.58

COc1cc2ncnc(N3CC[C@@H](Oc4cnccc4OC)C3)c2cn1

C18H19N5O3

MolWeight

353.15

TPSA

82.49

logP

1.76

QED

0.69

SAscore

3.12

Similarity

0.58

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	403.44	???
Molecular Refractivity (MR)	113.426	???
Volume	353	???
Density	1.143	???
pKa	5.68	???
Check Acid	base	???
nHA	8	???
nHD	0	???
nRot	5	???
nRing	5	???
MaxRing	10	???
nHet	8	???
fChar	0	???
nRig	27	???
Flexibility	0.185	???
Stereo Centers	1	???
TPSA	82.49	???
logS	-5.375	???
logP	3.248	???
Medicinal Chemistry
QED	0.502	???
SAscore	2.915	???
SCscore	4.322	???
Fsp³	0.273	???
NPscore	-1.038	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	3 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.611	???
MDCK Permeability	9.7e-06	???
Pgp-inhibitor	+++	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	94.708%	???
VD	2.642	???
BBB Penetration	---	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	+	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	+	???
CYP2C9 substrate	-	???
CYP3A4 inhibitor	-	???
CYP3A4 substrate	+++	???
Excretion
CL	0.697	???
T_1/2	0.621	???
Toxicity
hERG Blockers	++	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	--	???
FDAMDD	+++	???
Skin Sensitization	--	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	1.255	???
IGC₅₀	2.387	???
LC₅₀FM	5.557	???
LC₅₀DM	7.534	???
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	4 alert(s)	???
NonGenotoxic Carcinogenicity Rule	1 alert(s)	???
Skin Sensitization Rule	1 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???