Pangu Molecule Optimizer: C21H25N3O2

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.

COc1cccc(-c2cccc(CC[C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1

Optimized 10

C21H25N3O2

MolWeight

351.19

TPSA

67.92

logP

3.1

QED

0.9

SAscore

2.93

Similarity

1.0

COc1cccc(-c2cccc(CC[C@@]3(C)CN=C(N)N(C)C(=O)C3)c2)c1

C22H27N3O2

MolWeight

365.21

TPSA

67.92

logP

3.3

QED

0.88

SAscore

3.12

Similarity

0.8

COc1cccc(-c2cccc(CC[C@]3(C)CC(=O)N(C)C3=O)c2)c1

C21H23NO3

MolWeight

337.17

TPSA

46.61

logP

3.88

QED

0.78

SAscore

2.79

Similarity

0.74

COc1cccc(-c2cccc(CC[C@]3(C)CC(=O)N(C)C(N)=N3)c2)n1

C20H24N4O2

MolWeight

352.19

TPSA

80.81

logP

2.4

QED

0.9

SAscore

3.15

Similarity

0.74

COc1cccc(-c2cccc(CC[C@]3(C)CC(=O)N(C)C(N)=C(C)C3)c2)c1

C24H30N2O2

MolWeight

378.23

TPSA

55.56

logP

4.74

QED

0.82

SAscore

3.15

Similarity

0.72

COc1cccc(-c2cccc(CC[C@]3(C)CC(=O)N(C)C(N)=C(C)N3)c2)c1

C23H29N3O2

MolWeight

379.23

TPSA

67.59

logP

3.64

QED

0.83

SAscore

3.2

Similarity

0.72

COc1cccc(-c2cccc(CC[C@]3(C)CC(=O)N(C)C(N)=NC(=O)N3CN)c2)c1

C23H29N5O3

MolWeight

423.23

TPSA

114.25

logP

2.72

QED

0.74

SAscore

3.45

Similarity

0.71

COc1cccc(-c2cccc(CC[C@]3(C)CC(=O)N3N)c2)c1

C19H22N2O2

MolWeight

310.17

TPSA

55.56

logP

3.25

QED

0.52

SAscore

2.93

Similarity

0.7

COc1cccc(-c2cccc(CC[C@]3(C)N=C(N)N(C)N3)c2)c1

C19H24N4O

MolWeight

324.2

TPSA

62.88

logP

3.04

QED

0.89

SAscore

3.17

Similarity

0.7

COc1cccc(-c2cccc(CCC3(C)CC(=O)N(C)N3)c2N)c1

C20H25N3O2

MolWeight

339.19

TPSA

67.59

logP

2.85

QED

0.82

SAscore

3.35

Similarity

0.54

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	351.45	???
Molecular Refractivity (MR)	104.165	???
Volume	335	???
Density	1.049	???
pKa	6.762	???
Check Acid	base	???
nHA	4	???
nHD	1	???
nRot	5	???
nRing	3	???
MaxRing	6	???
nHet	5	???
fChar	0	???
nRig	19	???
Flexibility	0.263	???
Stereo Centers	1	???
TPSA	67.92	???
logS	-3.72	???
logP	3.23	???
Medicinal Chemistry
QED	0.899	???
SAscore	2.934	???
SCscore	4.037	???
Fsp³	0.333	???
NPscore	0.053	???
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	1.173	???
MDCK Permeability	-7.1e-06	???
Pgp-inhibitor	+++	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	81.998%	???
VD	2.78	???
BBB Penetration	+++	???
Fu	23.604%	???
Metabolism
CYP1A2 inhibitor	-	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	++	???
CYP2C9 substrate	-	???
CYP3A4 inhibitor	++	???
CYP3A4 substrate	--	???
Excretion
CL	1.023	???
T_1/2	0.501	???
Toxicity
hERG Blockers	+++	???
H-HT	+	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	--	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.616	???
IGC₅₀	1.232	???
LC₅₀FM	4.907	???
LC₅₀DM	8.337	???
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	1 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???