Pangu Molecule Optimizer: C32H41N3O4

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.

Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](CC(C)C)NC(=O)c1cccc(N)c1

Optimized 10

Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](CC(C)C)NC(=O)CO

C27H38N2O5

MolWeight

470.28

TPSA

107.89

logP

3.06

QED

0.36

SAscore

3.37

Similarity

0.74

Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)c1cccc(N)c1

C25H28N2O3

MolWeight

404.21

TPSA

84.58

logP

3.54

QED

0.5

SAscore

2.88

Similarity

0.67

Cc1cccc(C)c1OCC(=O)N[C@@H](CC(C)C)[C@@H](O)Cc1ccccc1

C23H31NO3

MolWeight

369.23

TPSA

58.56

logP

3.84

QED

0.71

SAscore

2.83

Similarity

0.63

Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](C)n1cccn1

C25H31N3O3

MolWeight

421.24

TPSA

76.38

logP

3.28

QED

0.52

SAscore

3.36

Similarity

0.6

Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](NC(N)=O)C1CC1

C25H33N3O4

MolWeight

439.25

TPSA

113.68

logP

2.53

QED

0.43

SAscore

3.36

Similarity

0.6

Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CNC(=O)C1CC1=O

C24H28N2O5

MolWeight

424.2

TPSA

104.73

logP

1.65

QED

0.5

SAscore

3.29

Similarity

0.56

Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN1CC1=O

C22H26N2O4

MolWeight

382.19

TPSA

78.64

logP

1.77

QED

0.65

SAscore

3.13

Similarity

0.56

Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)c1ccn(C)c1

C24H28N2O3

MolWeight

392.21

TPSA

63.49

logP

3.64

QED

0.62

SAscore

3.13

Similarity

0.55

Cc1cccc(C)c1OCC(=O)N[C@H](Cc1ccccc1)[C@@H](O)CN1CC=CC1=O

C24H28N2O4

MolWeight

408.2

TPSA

78.87

logP

2.1

QED

0.67

SAscore

3.26

Similarity

0.55

Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H]1CC(=O)N1

C23H28N2O4

MolWeight

396.2

TPSA

87.66

logP

2.27

QED

0.57

SAscore

3.27

Similarity

0.54

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	531.7	???
Molecular Refractivity (MR)	155.675	???
Volume	517	???
Density	1.028	???
pKa	6.193	???
Check Acid	base	???
nHA	5	???
nHD	4	???
nRot	13	???
nRing	3	???
MaxRing	6	???
nHet	7	???
fChar	0	???
nRig	20	???
Flexibility	0.65	???
Stereo Centers	3	???
TPSA	113.68	???
logS	-5.134	???
logP	4.588	???
Medicinal Chemistry
QED	0.241	???
SAscore	3.396	???
SCscore	4.526	???
Fsp³	0.375	???
NPscore	-0.296	???
Lipinski Rule	Rejected	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	2 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.372	???
MDCK Permeability	-1.8e-05	???
Pgp-inhibitor	+++	???
Pgp-substrate	+++	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	99.245%	???
VD	0.323	???
BBB Penetration	---	???
Fu	4.850%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	+	???
CYP2C9 substrate	++	???
CYP3A4 inhibitor	+++	???
CYP3A4 substrate	--	???
Excretion
CL	1.677	???
T_1/2	0.98	???
Toxicity
hERG Blockers	+++	???
H-HT	++	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	++	???
Skin Sensitization	--	???
Carcinogencity	---	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	1.179	???
IGC₅₀	2.152	???
LC₅₀FM	5.872	???
LC₅₀DM	6.184	???
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	5 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	2 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	--	???
HIV inhibitor	---	???