Pangu Molecule Optimizer: C29H40N2O4

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.

CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21

Optimized 10

CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(C)cc21

C29H40N2O3

MolWeight

464.3

TPSA

42.96

logP

5.38

QED

0.63

SAscore

3.95

Similarity

0.88

CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1Cc1ccc(OC)c(OC)c1

C26H35NO4

MolWeight

425.26

TPSA

40.16

logP

4.5

QED

0.63

SAscore

3.36

Similarity

0.68

CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCC1=O

C22H32N2O3

MolWeight

372.24

TPSA

50.8

logP

2.45

QED

0.86

SAscore

3.96

Similarity

0.67

CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCN(OC)C1=O

C23H35N3O4

MolWeight

417.26

TPSA

63.27

logP

2.1

QED

0.77

SAscore

4.17

Similarity

0.64

CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CNCCc1ccc(OC)c(OC)c1

C28H40N2O4

MolWeight

468.3

TPSA

52.19

logP

4.31

QED

0.52

SAscore

3.47

Similarity

0.63

CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NC2CC=CC(OC)=C21

C26H36N2O3

MolWeight

424.27

TPSA

42.96

logP

3.69

QED

0.74

SAscore

4.53

Similarity

0.62

CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCC1OC

C23H36N2O3

MolWeight

388.27

TPSA

42.96

logP

2.95

QED

0.81

SAscore

4.15

Similarity

0.61

CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCN1C

C22H35N3O2

MolWeight

373.27

TPSA

36.97

logP

2.29

QED

0.86

SAscore

4.07

Similarity

0.59

CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCC(C)(C)O1

C24H38N2O3

MolWeight

402.29

TPSA

42.96

logP

3.55

QED

0.8

SAscore

4.22

Similarity

0.58

CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CN1NCCc2ccc(O)cc21

C26H35N3O3

MolWeight

437.27

TPSA

57.2

logP

3.29

QED

0.74

SAscore

3.97

Similarity

0.57

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	480.65	???
Molecular Refractivity (MR)	138.063	???
Volume	461	???
Density	1.043	???
pKa	6.657	???
Check Acid	base	???
nHA	6	???
nHD	1	???
nRot	7	???
nRing	5	???
MaxRing	14	???
nHet	6	???
fChar	0	???
nRig	27	???
Flexibility	0.259	???
Stereo Centers	4	???
TPSA	52.19	???
logS	-4.885	???
logP	4.943	???
Medicinal Chemistry
QED	0.606	???
SAscore	3.907	???
SCscore	4.489	???
Fsp³	0.586	???
NPscore	0.957	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
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	0.976	???
MDCK Permeability	1.1e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	98.387%	???
VD	2.208	???
BBB Penetration	---	???
Fu	3.497%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	--	???
CYP3A4 substrate	+++	???
Excretion
CL	1.815	???
T_1/2	0.819	???
Toxicity
hERG Blockers	--	???
H-HT	-	???
DILI	++	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	---	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	--	???
Environmental Toxicity
Bioconcentration Factors	2.125	???
IGC₅₀	1.828	???
LC₅₀FM	6.82	???
LC₅₀DM	7.414	???
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	---	???