Pangu Molecule Optimizer: C22H30O5

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.

C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@H]2OC(=O)CCC(=O)O

Optimized 10

C22H30O5

MolWeight

374.21

TPSA

80.67

logP

3.4

QED

0.75

SAscore

4.1

Similarity

1.0

C[C@]12CC3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@H]2OC(=O)CCC(=O)O

C21H28O5

MolWeight

360.19

TPSA

80.67

logP

3.01

QED

0.78

SAscore

4.21

Similarity

0.86

C[C@]12CC3[C@H](CCC4=CC(=O)CC[C@@H]43)[C@H]1CC[C@H]2OC(=O)CCC(=O)O

C21H28O5

MolWeight

360.19

TPSA

80.67

logP

2.99

QED

0.78

SAscore

4.21

Similarity

0.86

C[C@]12CC[C@H]3[C@@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC[C@H]2OC(=O)CC(=O)O

C22H30O5

MolWeight

374.21

TPSA

80.67

logP

3.19

QED

0.6

SAscore

4.21

Similarity

0.79

C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@H]2OC(=O)CCC(=O)N1CCOCC1=O

C26H35NO6

MolWeight

457.25

TPSA

89.98

logP

3.15

QED

0.6

SAscore

4.37

Similarity

0.72

C[C@]12CC3[C@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@H]2OC(=O)CCC(=O)NCCC(=O)O

C24H33NO6

MolWeight

431.23

TPSA

109.77

logP

2.43

QED

0.6

SAscore

4.22

Similarity

0.72

C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@H]2OC(=O)CCc1ccccc1

C27H34O3

MolWeight

406.25

TPSA

43.37

logP

5.64

QED

0.6

SAscore

3.92

Similarity

0.68

C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@H]2OC(=O)CCC(=O)OOC([O-])N1CCCC1

C27H38NO7-

MolWeight

488.27

TPSA

105.2

logP

3.03

QED

0.23

SAscore

4.8

Similarity

0.68

C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@H]2OC(=O)CC1CCOC1=O

C24H32O5

MolWeight

400.22

TPSA

69.67

logP

3.37

QED

0.67

SAscore

4.47

Similarity

0.67

C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@H]2OC(=O)CCC(=O)N1CCc2ccccc21

C30H37NO4

MolWeight

475.27

TPSA

63.68

logP

5.23

QED

0.55

SAscore

4.15

Similarity

0.67

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	374.48	???
Molecular Refractivity (MR)	98.843	???
Volume	352	???
Density	1.064	???
pKa	6.869	???
Check Acid	acid	???
nHA	4	???
nHD	1	???
nRot	4	???
nRing	4	???
MaxRing	17	???
nHet	5	???
fChar	0	???
nRig	23	???
Flexibility	0.174	???
Stereo Centers	6	???
TPSA	80.67	???
logS	-3.616	???
logP	3.905	???
Medicinal Chemistry
QED	0.755	???
SAscore	4.095	???
SCscore	3.317	???
Fsp³	0.773	???
NPscore	2.034	???
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	1.197	???
MDCK Permeability	-1.1e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	93.820%	???
VD	0.923	???
BBB Penetration	---	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	+	???
Excretion
CL	1.185	???
T_1/2	0.343	???
Toxicity
hERG Blockers	++	???
H-HT	--	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	--	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	--	???
Environmental Toxicity
Bioconcentration Factors	0.624	???
IGC₅₀	1.025	???
LC₅₀FM	6.214	???
LC₅₀DM	9.048	???
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	1 alert(s)	???
NonGenotoxic Carcinogenicity Rule	1 alert(s)	???
Skin Sensitization Rule	3 alert(s)	???
Aquatic Toxicity Rule	1 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???