Pangu Molecule Optimizer: C20H25NO2

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.

COc1cc2c(cc1C(N)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@@H]12

Optimized 10

COc1cc2c(cc1C(N)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@@H]2[C@H]1C(=O)O

C22H27NO4

MolWeight

369.19

TPSA

89.62

logP

2.86

QED

0.8

SAscore

4.16

Similarity

0.82

COc1cc2c(cc1C(N)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C=CCN(C(N)=O)C[C@@H]12

C22H29N3O3

MolWeight

383.22

TPSA

98.65

logP

1.86

QED

0.77

SAscore

4.07

Similarity

0.74

COc1cc2c(cc1C(N)=O)CC[C@H]1C3CN(C(C)=O)CC=C[C@@]3(C)CC[C@H]21

C23H30N2O3

MolWeight

382.23

TPSA

72.63

logP

2.55

QED

0.8

SAscore

3.98

Similarity

0.74

COc1cc2c(cc1C(N)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C=CCN(C3CC3)C[C@H]12

C24H32N2O2

MolWeight

380.25

TPSA

55.56

logP

3.17

QED

0.81

SAscore

4.03

Similarity

0.73

COc1cc2c(cc1C(N)=O)CC[C@H]1CC[C@@H]3CC=C[C@@]3(C)CC[C@H]21

C22H29NO2

MolWeight

339.22

TPSA

52.32

logP

4.23

QED

0.8

SAscore

3.95

Similarity

0.72

C20H25NO2

MolWeight

311.19

TPSA

52.32

logP

3.55

QED

0.84

SAscore

3.94

Similarity

0.71

COc1cc2c(cc1C(N)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@@H]2CC1(C)C

C24H33NO2

MolWeight

367.25

TPSA

52.32

logP

5.42

QED

0.73

SAscore

4.13

Similarity

0.71

COc1cc2c(cc1C(N)=O)CC[C@H]1C(=O)C[C@H]3CC=C[C@@]3(C)CC[C@H]21

C22H27NO3

MolWeight

353.2

TPSA

69.39

logP

3.23

QED

0.82

SAscore

4.07

Similarity

0.7

COc1cc2c(cc1C(N)=O)CC[C@H]1[CH]CC[C@H]3CC=C[C@@]3(C)CC[C@H]21

C23H30NO2

MolWeight

352.23

TPSA

52.32

logP

4.09

QED

0.78

SAscore

4.81

Similarity

0.7

COc1cc2c(cc1C(N)=O)CC[C@H]1C(O)=CC[C@H]3CC=C[C@@]3(C)CC[C@H]21

C23H29NO3

MolWeight

367.21

TPSA

72.55

logP

4.01

QED

0.75

SAscore

4.71

Similarity

0.68

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	311.42	???
Molecular Refractivity (MR)	90.652	???
Volume	298	???
Density	1.045	???
pKa	7.496	???
Check Acid	base	???
nHA	2	???
nHD	1	???
nRot	2	???
nRing	4	???
MaxRing	17	???
nHet	3	???
fChar	0	???
nRig	21	???
Flexibility	0.095	???
Stereo Centers	4	???
TPSA	52.32	???
logS	-4.446	???
logP	3.816	???
Medicinal Chemistry
QED	0.844	???
SAscore	3.846	???
SCscore	3.729	???
Fsp³	0.55	???
NPscore	1.544	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	0 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	1.528	???
MDCK Permeability	2.0e-05	???
Pgp-inhibitor	+++	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	82.407%	???
VD	4.971	???
BBB Penetration	+	???
Fu	3.931%	???
Metabolism
CYP1A2 inhibitor	--	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	2.063	???
T_1/2	0.143	???
Toxicity
hERG Blockers	++	???
H-HT	+	???
DILI	-	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	+	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	--	???
Environmental Toxicity
Bioconcentration Factors	1.601	???
IGC₅₀	0.401	???
LC₅₀FM	5.26	???
LC₅₀DM	9.721	???
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	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???