Pangu Molecule Optimizer: C24H23N3O3

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](Oc4ccc5ccccc5c4)C3)c2cc1OC

Optimized 10

COc1cc2ncnc(N3CCN(Oc4ccc5ccccc5c4)C3)c2cc1OC

C23H22N4O3

MolWeight

402.17

TPSA

59.95

logP

3.68

QED

0.5

SAscore

2.62

Similarity

0.76

COc1cc2ncnc(N3CC[C@@H](Oc4cccc5ccccc45)C3)c2cc1C

C24H23N3O2

MolWeight

385.18

TPSA

47.48

logP

4.82

QED

0.51

SAscore

2.75

Similarity

0.7

COc1cc2ncnc(N3CC[C@@H](Oc4ccc5ccccc5c4)C3)c2c2c1OCC2

C25H23N3O3

MolWeight

413.17

TPSA

56.71

logP

4.33

QED

0.49

SAscore

3.08

Similarity

0.68

COC=Cc1ncnc(N2CC[C@@H](Oc3ccc4ccccc4c3)C2)c1OC

C22H23N3O3

MolWeight

377.17

TPSA

56.71

logP

4.06

QED

0.61

SAscore

3.21

Similarity

0.65

COc1cc2ncnc(NC3C[C@@H](Oc4ccc5ccccc5c4)C(=O)N3)c2cc1OC

C24H22N4O4

MolWeight

430.16

TPSA

94.6

logP

3.84

QED

0.48

SAscore

3.47

Similarity

0.63

COc1cc2ncnc(N3CC[C@@H](OC(=O)NCc4ccccc4)C3)c2cc1OC

C22H24N4O4

MolWeight

408.18

TPSA

85.81

logP

2.65

QED

0.67

SAscore

2.73

Similarity

0.62

COc1cc2ncnc(N3CC[C@@H](Oc4cccc5c4OCCO5)C3)c2cc1OC

C22H23N3O5

MolWeight

409.16

TPSA

75.17

logP

2.97

QED

0.64

SAscore

2.97

Similarity

0.6

COc1cc2nc(N3CC[C@@H](Oc4ccc5ccccc5c4)C3)ncc2cn1

C22H20N4O2

MolWeight

372.16

TPSA

60.37

logP

4.17

QED

0.54

SAscore

2.94

Similarity

0.6

COc1cc2ncnc(N3CC[C@@H](Oc4ccccc4C#N)[C@@H](O)C3)c2cc1OC

C22H22N4O4

MolWeight

406.16

TPSA

100.73

logP

2.56

QED

0.69

SAscore

3.25

Similarity

0.6

COc1cc2ncnc(N3CC[C@@H](Oc4ccccc4CN(C)C)C3)c2cn1

C21H25N5O2

MolWeight

379.2

TPSA

63.61

logP

2.89

QED

0.65

SAscore

3.03

Similarity

0.5

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	401.47	???
Molecular Refractivity (MR)	117.836	???
Volume	361	???
Density	1.112	???
pKa	5.626	???
Check Acid	base	???
nHA	6	???
nHD	0	???
nRot	5	???
nRing	5	???
MaxRing	10	???
nHet	6	???
fChar	0	???
nRig	27	???
Flexibility	0.185	???
Stereo Centers	1	???
TPSA	56.71	???
logS	-5.662	???
logP	4.458	???
Medicinal Chemistry
QED	0.492	???
SAscore	2.713	???
SCscore	3.806	???
Fsp³	0.25	???
NPscore	-0.746	???
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	0.755	???
MDCK Permeability	1.8e-05	???
Pgp-inhibitor	+++	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	100.000%	???
VD	4.299	???
BBB Penetration	--	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	+	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	++	???
CYP2C9 substrate	+	???
CYP3A4 inhibitor	+	???
CYP3A4 substrate	++	???
Excretion
CL	0.822	???
T_1/2	0.66	???
Toxicity
hERG Blockers	+++	???
H-HT	-	???
DILI	++	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	--	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	--	???
Environmental Toxicity
Bioconcentration Factors	1.661	???
IGC₅₀	2.49	???
LC₅₀FM	5.942	???
LC₅₀DM	7.736	???
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	5 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	---	???