Pangu Molecule Optimizer: C6H7NO

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.

Nc1ccc(O)cc1

Optimized 10

C13H12N2O4

MolWeight

260.08

TPSA

115.81

logP

1.6

QED

0.43

SAscore

2.16

Similarity

0.3

C10H12N2O2

MolWeight

192.09

TPSA

92.5

logP

0.88

QED

0.32

SAscore

3.17

Similarity

0.28

C16H15N3O3

MolWeight

297.11

TPSA

103.67

logP

2.65

QED

0.38

SAscore

2.77

Similarity

0.25

NC1=CC=C(O)C=CC(O)=CC=NCC(O)C1Cc1ccc(N)cc1

C19H23N3O3

MolWeight

341.17

TPSA

125.09

logP

1.1

QED

0.53

SAscore

4.8

Similarity

0.24

Nc1ccc(O)cc1Nc1ccc(O)cc1N[C@H]1CCC[C@H]1O

C17H21N3O3

MolWeight

315.16

TPSA

110.77

logP

2.5

QED

0.38

SAscore

3.26

Similarity

0.24

C17H17N3O4

MolWeight

327.12

TPSA

112.9

logP

1.94

QED

0.28

SAscore

3.27

Similarity

0.23

Nc1ccc(O)cc1Nc1ccc(O)cc1O[C@@H]1C[C@@H]2CC[C@@H]1N2

C18H21N3O3

MolWeight

327.16

TPSA

99.77

logP

2.63

QED

0.44

SAscore

4.41

Similarity

0.23

[C-]c1cc(O)ccc1Nc1cc(O)ccc1Nc1cc(O)ccc1N

C19H16N3O3-

MolWeight

334.12

TPSA

110.77

logP

2.33

QED

0.25

SAscore

2.92

Similarity

0.23

C19H18N2O4

MolWeight

338.13

TPSA

93.98

logP

3.52

QED

0.44

SAscore

2.3

Similarity

0.21

C=C=CC(O)=CC=CNc1ccccc1C1(O)[C@H]2CC(=O)O[C@@H]1C[C@H](N)CO2

C21H24N2O5

MolWeight

384.17

TPSA

114.04

logP

1.45

QED

0.27

SAscore

5.71

Similarity

0.11

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	109.13	???
Molecular Refractivity (MR)	32.519	???
Volume	104	???
Density	1.049	???
pKa	8.35	???
Check Acid	base	???
nHA	2	???
nHD	2	???
nRot	0	???
nRing	1	???
MaxRing	6	???
nHet	2	???
fChar	0	???
nRig	6	???
Flexibility	0.0	???
Stereo Centers	0	???
TPSA	46.25	???
logS	-0.652	???
logP	0.974	???
Medicinal Chemistry
QED	0.385	???
SAscore	1.598	???
SCscore	1.375	???
Fsp³	0.0	???
NPscore	0.567	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Accepted	???
Golden Triangle	Rejected	???
PAINS	1 alert(s)	???
ALARM NMR Rule	3 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	1.291	???
MDCK Permeability	-3.3e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	54.835%	???
VD	1.122	???
BBB Penetration	--	???
Fu	66.785%	???
Metabolism
CYP1A2 inhibitor	--	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	--	???
CYP2C9 substrate	+	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	--	???
Excretion
CL	1.546	???
T_1/2	0.005	???
Toxicity
hERG Blockers	---	???
H-HT	-	???
DILI	+++	???
AMES Toxicity	+++	???
FDAMDD	---	???
Skin Sensitization	++	???
Carcinogencity	+	???
Eye Corrosion	+++	???
Eye Irritation	+++	???
Environmental Toxicity
Bioconcentration Factors	0.727	???
IGC₅₀	0.172	???
LC₅₀FM	3.217	???
LC₅₀DM	9.126	???
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	0 alert(s)	???
Skin Sensitization Rule	3 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	4 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	-	???
HIV inhibitor	---	???