Pangu Molecule Optimizer: C20H34O5

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.

CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O

$CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O$

Optimized 10

$CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)c1ccccc1$

C26H38O4

MolWeight

414.28

TPSA

77.76

logP

5.0

QED

0.25

SAscore

3.85

Similarity

0.71

$CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)N1CCOCC1$

C24H41NO5

MolWeight

423.3

TPSA

90.23

logP

3.1

QED

0.33

SAscore

4.02

Similarity

0.71

$CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)Nc1ccccc1$

C26H39NO4

MolWeight

429.29

TPSA

89.79

logP

4.71

QED

0.27

SAscore

3.8

Similarity

0.69

$CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CC1CC1$

C20H34O3

MolWeight

322.25

TPSA

60.69

logP

4.12

QED

0.43

SAscore

4.09

Similarity

0.66

$CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCc1ccccc1$

C25H38O3

MolWeight

386.28

TPSA

60.69

logP

5.39

QED

0.36

SAscore

3.8

Similarity

0.66

$CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\c1ccccc1CCC(=O)O$

C25H36O5

MolWeight

416.26

TPSA

97.99

logP

4.33

QED

0.31

SAscore

3.97

Similarity

0.65

CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)CN1CCCC(=O)O

C17H31NO5

MolWeight

329.22

TPSA

101.23

logP

0.95

QED

0.35

SAscore

4.0

Similarity

0.55

$CCCCC[C@H](O)/C=C\CCCC(=O)O$

C12H22O3

MolWeight

214.16

TPSA

57.53

logP

2.95

QED

0.46

SAscore

2.7

Similarity

0.55

CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CNC(=O)CCCc2ccco2)[C@@H](O)C[C@H]1O

C22H35NO5

MolWeight

393.25

TPSA

102.93

logP

2.96

QED

0.32

SAscore

3.96

Similarity

0.54

CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CNCCC(=O)O)C(=O)C[C@H]1O

C17H29NO5

MolWeight

327.2

TPSA

106.86

logP

1.13

QED

0.33

SAscore

3.85

Similarity

0.5

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	354.49	???
Molecular Refractivity (MR)	98.143	???
Volume	359	???
Density	0.987	???
pKa	7.152	???
Check Acid	acid	???
nHA	4	???
nHD	4	???
nRot	12	???
nRing	1	???
MaxRing	5	???
nHet	5	???
fChar	0	???
nRig	8	???
Flexibility	1.5	???
Stereo Centers	5	???
TPSA	97.99	???
logS	-3.103	???
logP	3.043	???
Medicinal Chemistry
QED	0.319	???
SAscore	3.979	???
SCscore	3.966	???
Fsp³	0.75	???
NPscore	1.936	???
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	0.118	???
MDCK Permeability	-8.1e-06	???
Pgp-inhibitor	---	???
Pgp-substrate	--	???
HIA	+++	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	95.980%	???
VD	0.871	???
BBB Penetration	---	???
Fu	34.220%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	++	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.701	???
T_1/2	0.999	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	--	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	++	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	--	???
Environmental Toxicity
Bioconcentration Factors	1.402	???
IGC₅₀	2.033	???
LC₅₀FM	5.574	???
LC₅₀DM	8.331	???
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	---	???