Pangu Molecule Optimizer: C26H26N2O2

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](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12

Optimized 10

C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2ccccc2c1=O

C27H26N2O3

MolWeight

426.19

TPSA

82.19

logP

4.55

QED

0.4

SAscore

2.7

Similarity

0.9

C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c(=O)c2ccccc12

C27H26N2O3

MolWeight

426.19

TPSA

82.19

logP

4.82

QED

0.4

SAscore

2.66

Similarity

0.85

C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2ccccc2c1=S(C)(=O)O

C28H30N2O4S

MolWeight

490.19

TPSA

102.42

logP

5.55

QED

0.27

SAscore

3.37

Similarity

0.84

C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2ncccc12

C25H25N3O2

MolWeight

399.19

TPSA

78.01

logP

4.48

QED

0.42

SAscore

2.74

Similarity

0.79

C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]ccc1=O

C23H24N2O3

MolWeight

376.18

TPSA

82.19

logP

3.17

QED

0.59

SAscore

2.82

Similarity

0.7

C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(O)c[nH]c1-c1ccccc1

C22H24N2O3

MolWeight

364.18

TPSA

85.35

logP

3.82

QED

0.51

SAscore

2.85

Similarity

0.69

C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2c1CCC2

C25H28N2O2

MolWeight

388.22

TPSA

65.12

logP

4.62

QED

0.56

SAscore

2.83

Similarity

0.68

C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(CS(=O)(=O)Nc2ccccc2)c[nH]c1-c1ccccc1

C29H31N3O4S

MolWeight

517.2

TPSA

111.29

logP

5.08

QED

0.22

SAscore

3.02

Similarity

0.66

C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2c1C(=O)NC2

C24H25N3O3

MolWeight

403.19

TPSA

94.22

logP

2.99

QED

0.49

SAscore

3.05

Similarity

0.66

C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1nccccc[nH]c1-c1ccccc1

C25H27N3O2

MolWeight

401.21

TPSA

78.01

logP

4.98

QED

0.54

SAscore

3.24

Similarity

0.66

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	398.51	???
Molecular Refractivity (MR)	121.471	???
Volume	377	???
Density	1.057	???
pKa	6.049	???
Check Acid	base	???
nHA	2	???
nHD	3	???
nRot	7	???
nRing	4	???
MaxRing	9	???
nHet	4	???
fChar	0	???
nRig	23	???
Flexibility	0.304	???
Stereo Centers	1	???
TPSA	65.12	???
logS	-4.165	???
logP	5.221	???
Medicinal Chemistry
QED	0.4	???
SAscore	2.561	???
SCscore	4.103	???
Fsp³	0.192	???
NPscore	-0.321	???
Lipinski Rule	Rejected	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.496	???
MDCK Permeability	2.0e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	95.396%	???
VD	2.698	???
BBB Penetration	--	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	++	???
CYP1A2 substrate	--	???
CYP2C9 inhibitor	+++	???
CYP2C9 substrate	+++	???
CYP3A4 inhibitor	+++	???
CYP3A4 substrate	++	???
Excretion
CL	0.95	???
T_1/2	0.941	???
Toxicity
hERG Blockers	+++	???
H-HT	-	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	+	???
Carcinogencity	---	???
Eye Corrosion	---	???
Eye Irritation	--	???
Environmental Toxicity
Bioconcentration Factors	1.843	???
IGC₅₀	2.516	???
LC₅₀FM	6.248	???
LC₅₀DM	7.32	???
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	3 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???