Pangu Molecule Optimizer: C12H22N2O2

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.

N=C(N)CCCC[C@@H](C=O)[C@H]1CCC[C@@H]1O

Optimized 10

N=C(N)CCCC[C@@H](C=O)[C@H]1CCC[C@@H]1C(=O)O

C13H22N2O3

MolWeight

254.16

TPSA

104.24

logP

1.93

QED

0.27

SAscore

3.97

Similarity

0.72

N=C(N)CCCC[C@@H](C=O)[C@H]1CCC[C@H](O)CC1

C14H26N2O2

MolWeight

254.2

TPSA

87.17

logP

1.99

QED

0.21

SAscore

3.84

Similarity

0.65

N=C(N)CCCC[C@@H](C=O)[C@H]1CCC[C@H]1c1cccs1

C16H24N2OS

MolWeight

292.16

TPSA

66.94

logP

4.57

QED

0.33

SAscore

4.0

Similarity

0.6

N=C(N)CCCC[C@@H](C=O)[C@H]1CCC[C@@H]1c1nn[nH]n1

C13H22N6O

MolWeight

278.19

TPSA

121.4

logP

1.68

QED

0.29

SAscore

4.32

Similarity

0.6

N=C(N)CCCC[C@@H](C=O)[C@H]1CCC[C@H]1N(O)CC1CCCO1

C17H31N3O3

MolWeight

325.24

TPSA

99.64

logP

1.83

QED

0.19

SAscore

4.46

Similarity

0.56

C12H21N3O2

MolWeight

239.16

TPSA

96.04

logP

0.47

QED

0.27

SAscore

3.92

Similarity

0.54

N=C(N)CCCC[C@@H](C=O)[C@H]1CCCN1C(=O)C[C@H]1CCC[C@@H]1O

C18H31N3O3

MolWeight

337.24

TPSA

107.48

logP

1.68

QED

0.26

SAscore

4.15

Similarity

0.54

N=C(N)CCCC[C@@H](C=O)[C@H]1CCC[C@@H]1N(C=O)CC1CCSCC1O

C19H33N3O3S

MolWeight

383.22

TPSA

107.48

logP

1.7

QED

0.22

SAscore

5.01

Similarity

0.54

CN(C)Cc1cn[nH]c1C=C[C@H](CCCCC(=N)N)[C@@H]1CCC[C@H]1O

C19H33N5O

MolWeight

347.27

TPSA

102.02

logP

2.49

QED

0.3

SAscore

4.39

Similarity

0.52

N=C(N)CCCC[C@@H](C=O)[C@H]1CCCN(C(=O)CCCCC(N)=O)C[C@@H]1O

C19H34N4O4

MolWeight

382.26

TPSA

150.57

logP

0.93

QED

0.17

SAscore

3.89

Similarity

0.51

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	226.32	???
Molecular Refractivity (MR)	63.284	???
Volume	230	???
Density	0.984	???
pKa	9.195	???
Check Acid	base	???
nHA	3	???
nHD	3	???
nRot	7	???
nRing	1	???
MaxRing	5	???
nHet	4	???
fChar	0	???
nRig	7	???
Flexibility	1.0	???
Stereo Centers	3	???
TPSA	87.17	???
logS	-2.294	???
logP	1.459	???
Medicinal Chemistry
QED	0.266	???
SAscore	4.052	???
SCscore	3.127	???
Fsp³	0.833	???
NPscore	1.948	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	1 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.292	???
MDCK Permeability	-3.4e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	28.346%	???
VD	1.779	???
BBB Penetration	+	???
Fu	91.271%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	-	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	-	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	1.088	???
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	0.178	???
IGC₅₀	1.287	???
LC₅₀FM	5.587	???
LC₅₀DM	8.946	???
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	2 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	1 alert(s)	???
FAF-Drugs4 Rule	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???