Pangu Molecule Optimizer: C55H87NO14

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.

CCOCCO[C@@H]1CC[C@@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OC)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC

$CCOCCO[C@@H]1CC[C@@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OC)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC$

Optimized 10

CCOCCO[C@@H]1CC[C@@H](C[C@@H](C)C(=O)N2CCCC(=O)[C@@H](C)[C@@H](O)C2)C[C@H]1OC

C23H41NO6

MolWeight

427.29

TPSA

85.3

logP

2.5

QED

0.57

SAscore

4.34

Similarity

0.3

CCOCCO[C@@H]1CC[C@H](C[C@@H](C)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](C)c2ccccc2)C[C@H]1OC

C29H45NO6

MolWeight

503.32

TPSA

74.3

logP

4.92

QED

0.3

SAscore

4.1

Similarity

0.3

CCOCCO[C@@H]1CC[C@@H](C[C@@H](C)C(=O)N2CCCC(=O)[C@@H](C)[C@H]2CC)C[C@H]1OC

C24H43NO5

MolWeight

425.31

TPSA

65.07

logP

3.91

QED

0.5

SAscore

4.39

Similarity

0.29

CCOCCO[C@@H]1CC[C@@H](CC(=O)N2C(=O)[C@H](C)N(C)C(=O)c3ccc(OC)cc32)C[C@H]1OC

C25H36N2O7

MolWeight

476.25

TPSA

94.61

logP

3.41

QED

0.51

SAscore

4.04

Similarity

0.28

CCOCCO[C@@H]1CC[C@@H](C[C@@H](C)n2c(=O)c(=O)n(C)c3ccccc32)C[C@H]1OC

C23H34N2O5

MolWeight

418.25

TPSA

71.69

logP

3.1

QED

0.46

SAscore

3.87

Similarity

0.27

CCOCCO[C@@H]1CC[C@@H](C[C@@H](C)C(=O)N2CCCC(=O)N(C)c3ccc(OC)c(OC)c32)C[C@H]1C

C28H44N2O6

MolWeight

504.32

TPSA

77.54

logP

3.92

QED

0.43

SAscore

4.13

Similarity

0.26

CCOCCO[C@@H]1CC[C@@H](C[C@@H](C)C(=O)N2CCC(=O)c3ccc(OC)cc3C2=O)C[C@H]1C

C26H37NO6

MolWeight

459.26

TPSA

82.14

logP

4.02

QED

0.52

SAscore

3.98

Similarity

0.26

CCOCCO[C@@H]1CC[C@@H](C[C@@H](C)C(=O)Nc2ccc(C)cc2C)C[C@H]1OC

C23H37NO4

MolWeight

391.27

TPSA

56.79

logP

4.84

QED

0.6

SAscore

3.58

Similarity

0.26

CCOCCO[C@@H]1CC[C@@H](C[C@@H](C)C(=O)N2CCC(=O)N(C)[C@H](C)[C@H]2c2ccccc2C)C[C@H]1O

C28H44N2O5

MolWeight

488.33

TPSA

79.31

logP

3.74

QED

0.54

SAscore

4.32

Similarity

0.26

CCOCCO[C@@H]1CC[C@@H](C[C@@H](C)C(=O)N2CCCC[C@H]2[C@@H](O)[C@H](C)C(=O)O)C[C@H]1C

C24H43NO6

MolWeight

441.31

TPSA

96.3

logP

3.09

QED

0.48

SAscore

4.42

Similarity

0.25

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	986.29	???
Molecular Refractivity (MR)	265.364	???
Volume	961	???
Density	1.026	???
pKa	8.27	???
Check Acid	base	???
nHA	14	???
nHD	2	???
nRot	11	???
nRing	4	???
MaxRing	35	???
nHet	15	???
fChar	0	???
nRig	49	???
Flexibility	0.224	???
Stereo Centers	15	???
TPSA	193.66	???
logS	-4.213	???
logP	7.241	???
Medicinal Chemistry
QED	0.091	???
SAscore	7.346	???
SCscore	4.489	???
Fsp³	0.764	???
NPscore	1.653	???
Lipinski Rule	Rejected	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.44	???
MDCK Permeability	-7.7e-06	???
Pgp-inhibitor	+++	???
Pgp-substrate	+++	???
HIA	-	???
F_20%	-	???
F_30%	---	???
Distribution
PPB	78.564%	???
VD	1.515	???
BBB Penetration	---	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	++	???
CYP3A4 substrate	+++	???
Excretion
CL	3.627	???
T_1/2	0.088	???
Toxicity
hERG Blockers	--	???
H-HT	+++	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	---	???
Carcinogencity	++	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.088	???
IGC₅₀	1.656	???
LC₅₀FM	5.15	???
LC₅₀DM	3.132	???
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	2 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	2 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	3 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	--	???
HIV inhibitor	---	???