Pangu Molecule Optimizer: C17H18BNO5

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

Optimized 10

C17H18BNO5

MolWeight

327.13

TPSA

106.86

logP

0.74

QED

0.56

SAscore

2.65

Similarity

1.0

C[C@H](NC(=O)Cc1ccccc1)C(Cc1cccc(C(=O)O)c1)B(O)O

C19H22BNO5

MolWeight

355.16

TPSA

106.86

logP

1.43

QED

0.54

SAscore

3.19

Similarity

0.81

O=C(Cc1ccccc1)N[C@@H](Cc1cccc(C(=O)O)c1)B1CO1

C18H18BNO4

MolWeight

323.13

TPSA

78.93

logP

1.47

QED

0.6

SAscore

2.99

Similarity

0.71

O=C(Cc1ccccc1)N[C@@H](Cc1cccc(C(=O)O)c1)B(O)OC1=CC=CC1

C22H22BNO5

MolWeight

391.16

TPSA

95.86

logP

2.52

QED

0.57

SAscore

3.37

Similarity

0.7

O=C(Cc1ccccc1)N[C@H](Cc1cccc(C(=O)O)c1)B(O)c1ccccc1

C23H22BNO4

MolWeight

387.16

TPSA

86.63

logP

2.24

QED

0.52

SAscore

2.89

Similarity

0.7

O=C(Cc1ccccc1)N[C@H](Cc1cccc(C(=O)c2ccccc2F)c1)B(O)O

C23H21BFNO4

MolWeight

405.15

TPSA

86.63

logP

2.39

QED

0.4

SAscore

2.75

Similarity

0.69

O=C(Cc1ccccc1)N[C@@H](Cc1cccc(C(=O)O)c1)B(O)C(=O)c1ccsc1

C22H20BNO5S

MolWeight

421.12

TPSA

103.7

logP

2.42

QED

0.46

SAscore

3.2

Similarity

0.69

O=C(Cc1ccccc1)N[C@@H](Cc1cccc(C(=O)O)c1)B(O)OCN1CCCC1

C22H27BN2O5

MolWeight

410.2

TPSA

99.1

logP

1.64

QED

0.52

SAscore

3.13

Similarity

0.68

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

C23H22BNO5

MolWeight

403.16

TPSA

106.86

logP

1.51

QED

0.43

SAscore

2.73

Similarity

0.67

$O=C(Cc1ccccc1)N[C@H](/C=C(\Cc1cccc(C(=O)O)c1)B(O)O)C1CC1$

C22H24BNO5

MolWeight

393.17

TPSA

106.86

logP

2.21

QED

0.49

SAscore

3.35

Similarity

0.66

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	327.14	???
Molecular Refractivity (MR)	89.374	???
Volume	299	???
Density	1.094	???
pKa	7.54	???
Check Acid	acid	???
nHA	4	???
nHD	4	???
nRot	7	???
nRing	2	???
MaxRing	6	???
nHet	7	???
fChar	0	???
nRig	14	???
Flexibility	0.5	???
Stereo Centers	1	???
TPSA	106.86	???
logS	-1.509	???
logP	0.667	???
Medicinal Chemistry
QED	0.559	???
SAscore	2.651	???
SCscore	3.65	???
Fsp³	0.176	???
NPscore	-0.403	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	0 alert(s)	???
BMS Rule	1 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.4	???
MDCK Permeability	6.0e-06	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	--	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	70.933%	???
VD	0.405	???
BBB Penetration	--	???
Fu	15.416%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.337	???
T_1/2	0.151	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	--	???
AMES Toxicity	---	???
FDAMDD	-	???
Skin Sensitization	-	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	--	???
Environmental Toxicity
Bioconcentration Factors	0.538	???
IGC₅₀	0.091	???
LC₅₀FM	4.275	???
LC₅₀DM	6.53	???
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	---	???