Pangu Molecule Optimizer: C19H20N2O2

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.

COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)c1

$COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)c1$

Optimized 10

C19H20N2O2

MolWeight

308.15

TPSA

43.71

logP

3.24

QED

0.86

SAscore

2.43

Similarity

1.0

$COc1ccc(/C=C2\CCCN=C2c2cccnc2-c2cccnc2)c(OC)c1$

C24H23N3O2

MolWeight

385.18

TPSA

56.6

logP

4.33

QED

0.63

SAscore

2.63

Similarity

0.75

$CC[n+]1cccc(C2=NCCC/C2=C\c2ccc(OC)cc2OC)c1$

C21H25N2O2+

MolWeight

337.19

TPSA

34.7

logP

3.41

QED

0.78

SAscore

2.85

Similarity

0.72

$COc1ccc(/C=C2\CCCN=C2S(=O)(=O)Nc2cccnc2)c(OC)c1$

C19H21N3O4S

MolWeight

387.13

TPSA

89.88

logP

2.6

QED

0.85

SAscore

2.75

Similarity

0.69

$COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)c1C1=CNCCN1$

C23H26N4O2

MolWeight

390.21

TPSA

67.77

logP

1.88

QED

0.82

SAscore

3.26

Similarity

0.63

$COc1ccc(/C=C2\CCCN=C2O)c(OC)c1$

C14H17NO3

MolWeight

247.12

TPSA

51.05

logP

2.31

QED

0.89

SAscore

2.6

Similarity

0.62

$COc1ccc(/C=C2\CCCN=C2c2cccnc2)o1$

C16H16N2O2

MolWeight

268.12

TPSA

47.62

logP

2.47

QED

0.86

SAscore

2.85

Similarity

0.62

$COc1ccc(/C=C2\CCCN=C2c2cccnc2)cn1$

C17H17N3O

MolWeight

279.14

TPSA

47.37

logP

2.49

QED

0.87

SAscore

2.6

Similarity

0.61

$COc1ccc(/C=C2\CCCN=C2c2cc3cnc2CC3)c(OC)c1$

C21H22N2O2

MolWeight

334.17

TPSA

43.71

logP

3.42

QED

0.85

SAscore

3.67

Similarity

0.61

$COc1ccc(/C=C2\CCCN=C2c2ccc(-c3cccnc3O)cc2O)c(OC)c1$

C25H24N2O4

MolWeight

416.17

TPSA

84.17

logP

4.46

QED

0.62

SAscore

2.89

Similarity

0.61

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	308.38	???
Molecular Refractivity (MR)	92.398	???
Volume	289	???
Density	1.067	???
pKa	4.909	???
Check Acid	base	???
nHA	4	???
nHD	0	???
nRot	4	???
nRing	3	???
MaxRing	6	???
nHet	4	???
fChar	0	???
nRig	19	???
Flexibility	0.211	???
Stereo Centers	0	???
TPSA	43.71	???
logS	-4.651	???
logP	3.765	???
Medicinal Chemistry
QED	0.863	???
SAscore	2.426	???
SCscore	3.062	???
Fsp³	0.263	???
NPscore	-0.495	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Accepted	???
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	1.345	???
MDCK Permeability	3.9e-05	???
Pgp-inhibitor	+	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	80.443%	???
VD	2.878	???
BBB Penetration	+++	???
Fu	36.286%	???
Metabolism
CYP1A2 inhibitor	+++	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	-	???
CYP2C9 substrate	+	???
CYP3A4 inhibitor	++	???
CYP3A4 substrate	--	???
Excretion
CL	1.202	???
T_1/2	0.041	???
Toxicity
hERG Blockers	+++	???
H-HT	+	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	--	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	1.613	???
IGC₅₀	1.714	???
LC₅₀FM	5.215	???
LC₅₀DM	8.822	???
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	0 alert(s)	???
Skin Sensitization Rule	0 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???