Pangu Molecule Optimizer: C13H23N3O5

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.

CCN(CC)C(=O)[C@@H]1O[C@@H](C(=O)O)C[C@H](N)[C@H]1NC(C)=O

Optimized 10

CCN(CC)C(=O)[C@@H]1O[C@@H](C(=O)O)C[C@H](N)[C@H]1NC(=O)c1ccsc1

C16H23N3O5S

MolWeight

369.14

TPSA

121.96

logP

0.34

QED

0.66

SAscore

4.06

Similarity

0.68

CCN(CC)C(=O)[C@@H]1O[C@@H](C(=O)O)C[C@H](N)[C@H]1NC(=O)[C@@H]1CCCC(C)=N1

C18H30N4O5

MolWeight

382.22

TPSA

134.32

logP

-0.14

QED

0.59

SAscore

4.6

Similarity

0.66

CCN(CC)C(=O)[C@@H]1O[C@@H](C(=O)O)C[C@H](N)[C@H]1NC(=O)c1cc(C)ccn1

C18H26N4O5

MolWeight

378.19

TPSA

134.85

logP

0.01

QED

0.63

SAscore

4.0

Similarity

0.66

CCc1cc(C)ccc1[C@H]1[C@H](C(=O)N(CC)CC)O[C@@H](C(=O)O)C[C@@H](N)[C@@H]1NC(C)=O

C23H35N3O5

MolWeight

433.26

TPSA

121.96

logP

1.54

QED

0.6

SAscore

4.22

Similarity

0.62

CC[C@H](C(=O)N[C@@H]1[C@@H](C)[C@H](N)C[C@@H](C(=O)O)O[C@H]1C(=O)N(CC)CC)N(C)C

C19H36N4O5

MolWeight

400.27

TPSA

125.2

logP

0.25

QED

0.52

SAscore

4.51

Similarity

0.62

CCN(CC)C(=O)[C@@H]1O[C@@H](C(=O)O)C[C@H]1C

C11H19NO4

MolWeight

229.13

TPSA

66.84

logP

0.31

QED

0.77

SAscore

3.75

Similarity

0.62

CCN(CC)C(=O)[C@@H]1O[C@@H](C(=O)O)C[C@H](N)[C@@H](NC(C)=O)[C@@H]1C(=O)Nc1ccc(N)cc1

C21H31N5O6

MolWeight

449.23

TPSA

177.08

logP

-0.42

QED

0.35

SAscore

4.1

Similarity

0.6

CCN(CC)C(=O)[C@@H]1O[C@H](C(=O)O)C[C@@H](N)[C@H]1NC=C(C)c1ccccc1

C20H29N3O4

MolWeight

375.22

TPSA

104.89

logP

1.32

QED

0.67

SAscore

4.14

Similarity

0.59

CCN(CC)C(=O)[C@@H]1O[C@@H](C(=O)O)C[C@H](N)[C@H]1n1cc(C)cc1C(C)=O

C18H27N3O5

MolWeight

365.2

TPSA

114.86

logP

0.61

QED

0.73

SAscore

4.4

Similarity

0.59

CCN(CC)C(=O)[C@H]1O[C@H](C(=O)O)C[C@@H](C(=O)O)[C@@H]1Nc1ccc(C)cc1

C19H26N2O6

MolWeight

378.18

TPSA

116.17

logP

1.09

QED

0.66

SAscore

3.81

Similarity

0.52

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	301.34	???
Molecular Refractivity (MR)	74.422	???
Volume	280	???
Density	1.076	???
pKa	7.345	???
Check Acid	acid	???
nHA	5	???
nHD	3	???
nRot	5	???
nRing	1	???
MaxRing	6	???
nHet	8	???
fChar	0	???
nRig	9	???
Flexibility	0.556	???
Stereo Centers	4	???
TPSA	121.96	???
logS	-0.277	???
logP	-1.071	???
Medicinal Chemistry
QED	0.594	???
SAscore	4.02	???
SCscore	3.575	???
Fsp³	0.769	???
NPscore	-0.091	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
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	0.211	???
MDCK Permeability	-1.5e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	-	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	0.000%	???
VD	0.287	???
BBB Penetration	--	???
Fu	92.248%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.677	???
T_1/2	0.952	???
Toxicity
hERG Blockers	---	???
H-HT	-	???
DILI	+++	???
AMES Toxicity	--	???
FDAMDD	--	???
Skin Sensitization	++	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	-0.575	???
IGC₅₀	0.369	???
LC₅₀FM	3.561	???
LC₅₀DM	8.736	???
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	2 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???