Pangu Molecule Optimizer: C21H23N5O7

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@H](NC(=O)[C@H](Cc1ccccc1)C(=O)NO)C(=O)NCC(=O)Nc1ccc([N+](=O)[O-])cc1

Optimized 10

$C[C@H](NC(=O)[C@H](Cc1ccccc1)C(=O)NO)C(=O)NC/C=C\c1ccc([N+](=O)[O-])cc1$

C22H24N4O6

MolWeight

440.17

TPSA

150.67

logP

1.67

QED

0.19

SAscore

3.19

Similarity

0.73

C[C@H](NC(=O)[C@H](Cc1ccccc1)C(=O)NO)C(=O)NCC(=O)Nc1ccc(-c2ccccc2)cc1

C27H28N4O5

MolWeight

488.21

TPSA

136.63

logP

2.13

QED

0.17

SAscore

2.91

Similarity

0.71

C[C@H](NC(=O)NCC(=O)c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1

C18H18N4O5

MolWeight

370.13

TPSA

130.44

logP

2.03

QED

0.39

SAscore

2.42

Similarity

0.6

C[C@H](NC(=O)[C@H](Cc1ccccc1)C(=O)NO)C(=O)NCc1ccc(C2CC2)cc1

C23H27N3O4

MolWeight

409.2

TPSA

107.53

logP

2.02

QED

0.29

SAscore

2.91

Similarity

0.59

C[C@H](NC(=O)[C@H](Cc1ccccc1)NO)C(=O)NCC(=O)N(C)c1ccc([N+](=O)[O-])cn1

C20H24N6O6

MolWeight

444.18

TPSA

166.8

logP

0.51

QED

0.3

SAscore

3.3

Similarity

0.57

C[C@H](NC(=O)N(CO)Cc1ccccc1)C(=O)NCC(=O)Nc1ccc(F)cc1

C20H23FN4O4

MolWeight

402.17

TPSA

110.77

logP

1.55

QED

0.5

SAscore

2.58

Similarity

0.56

CC(C)[C@H](CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)C(=O)NO)c1ccccc1

C24H31N3O4

MolWeight

425.23

TPSA

107.53

logP

2.48

QED

0.27

SAscore

3.24

Similarity

0.54

C[C@H](NC(=O)[C@@H](CO)Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1

C20H22N2O5

MolWeight

370.15

TPSA

115.73

logP

1.98

QED

0.56

SAscore

2.64

Similarity

0.54

C[C@H](NC(=O)[C@H](Cc1ccccc1)NO)C(=O)NCC(=O)c1ccc(F)cc1

C20H22FN3O4

MolWeight

387.16

TPSA

107.53

logP

1.36

QED

0.38

SAscore

2.85

Similarity

0.54

C[C@H](NC(=O)[C@@H](CO)Cc1ccccc1)C(=O)NCc1ccc([N+](=O)[O-])o1

C18H21N3O6

MolWeight

375.14

TPSA

134.71

logP

1.6

QED

0.44

SAscore

3.07

Similarity

0.48

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	457.44	???
Molecular Refractivity (MR)	115.906	???
Volume	399	???
Density	1.146	???
pKa	5.919	???
Check Acid	base	???
nHA	7	???
nHD	5	???
nRot	10	???
nRing	2	???
MaxRing	6	???
nHet	12	???
fChar	0	???
nRig	17	???
Flexibility	0.588	???
Stereo Centers	2	???
TPSA	179.77	???
logS	-3.214	???
logP	0.519	???
Medicinal Chemistry
QED	0.149	???
SAscore	2.992	???
SCscore	4.363	???
Fsp³	0.238	???
NPscore	-0.993	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	2 alert(s)	???
BMS Rule	1 alert(s)	???
Chelator Rule	2 alert(s)	???
Absorption
Caco-2 Permeability	-0.561	???
MDCK Permeability	-3.3e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	-	???
HIA	--	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	75.842%	???
VD	0.414	???
BBB Penetration	---	???
Fu	40.684%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	--	???
CYP2C9 substrate	-	???
CYP3A4 inhibitor	+++	???
CYP3A4 substrate	---	???
Excretion
CL	0.495	???
T_1/2	0.418	???
Toxicity
hERG Blockers	+	???
H-HT	++	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	--	???
Skin Sensitization	-	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.343	???
IGC₅₀	2.169	???
LC₅₀FM	4.613	???
LC₅₀DM	5.438	???
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	8 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	5 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	2 alert(s)	???
SureChEMBL Rule	1 alert(s)	???
FAF-Drugs4 Rule	4 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???