Pangu Molecule Optimizer: C23H27NO4

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.

O=C(O)CCCNC(=O)c1ccc([C@H]2CC[C@H](c3ccccc3)C[C@@H]2O)cc1

Optimized 10

C23H27NO4

MolWeight

381.19

TPSA

86.63

logP

3.14

QED

0.64

SAscore

3.01

Similarity

1.0

O=C(O)CCCNC(=O)c1ccc([C@H]2CC[C@H](c3ccccc3)[CH]C[C@H]2O)cc1

C24H28NO4

MolWeight

394.2

TPSA

86.63

logP

2.88

QED

0.49

SAscore

3.38

Similarity

0.81

O=C(O)CCCNC(=O)c1ccc([C@H]2CC[C@H](c3ccccc3)C2O)cc1

C22H25NO4

MolWeight

367.18

TPSA

86.63

logP

2.95

QED

0.66

SAscore

3.03

Similarity

0.8

O=C(O)CCCNC(=O)c1ccc([C@H]2CC[C@H](c3ccccn3)C[C@@H]2O)cc1

C22H26N2O4

MolWeight

382.19

TPSA

99.52

logP

2.15

QED

0.64

SAscore

3.22

Similarity

0.78

O=C(O)CCCNC(=O)c1ccc([C@@H]2CC[C@@H](C(=O)c3ccccc3)C[C@@H]2O)cc1

C24H27NO5

MolWeight

409.19

TPSA

103.7

logP

2.92

QED

0.46

SAscore

3.08

Similarity

0.77

C24H27NO5

MolWeight

409.19

TPSA

103.7

logP

2.49

QED

0.46

SAscore

3.08

Similarity

0.77

O=C(O)CCCNC(=O)c1ccc([C@@H]2CC[C@@H](c3ccccc3)CN2O)cc1

C22H26N2O4

MolWeight

382.19

TPSA

89.87

logP

2.59

QED

0.64

SAscore

2.98

Similarity

0.76

O=C(O)CCCNC(=O)c1ccc([C@@H]2CC[C@@H](c3ccccc3)CO2)cc1

C22H25NO4

MolWeight

367.18

TPSA

75.63

logP

2.94

QED

0.73

SAscore

2.81

Similarity

0.76

O=C(O)CCCNC(=O)c1ccc([C@@H]2CC[C@@H](c3ccccc3)C[C@@H]2c2ccccc2O)cc1

C29H31NO4

MolWeight

457.23

TPSA

86.63

logP

6.04

QED

0.37

SAscore

3.17

Similarity

0.73

O=C(O)CCCNC(=O)c1ccc([C@@H]2CC[C@@H](c3ccccc3)C3[C@@H](O)CC(=O)[C@@H]32)cc1

C26H29NO5

MolWeight

435.2

TPSA

103.7

logP

2.92

QED

0.58

SAscore

3.69

Similarity

0.73

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	381.47	???
Molecular Refractivity (MR)	107.427	???
Volume	362	???
Density	1.054	???
pKa	6.414	???
Check Acid	acid	???
nHA	3	???
nHD	3	???
nRot	7	???
nRing	3	???
MaxRing	6	???
nHet	5	???
fChar	0	???
nRig	20	???
Flexibility	0.35	???
Stereo Centers	3	???
TPSA	86.63	???
logS	-3.585	???
logP	3.693	???
Medicinal Chemistry
QED	0.639	???
SAscore	3.006	???
SCscore	3.922	???
Fsp³	0.391	???
NPscore	0.22	???
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	0.955	???
MDCK Permeability	8.7e-06	???
Pgp-inhibitor	-	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	77.622%	???
VD	1.617	???
BBB Penetration	---	???
Fu	31.058%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	-	???
CYP2C9 inhibitor	--	???
CYP2C9 substrate	+	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	+	???
Excretion
CL	0.657	???
T_1/2	0.986	???
Toxicity
hERG Blockers	--	???
H-HT	-	???
DILI	+	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	--	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	1.324	???
IGC₅₀	1.608	???
LC₅₀FM	5.945	???
LC₅₀DM	8.018	???
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	---	???