Pangu Molecule Optimizer: C23H31NO2

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.

CC[C@@H](OC(C)=O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1

Optimized 10

CC[C@@H](OC(C)=O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccco1

C21H29NO3

MolWeight

343.21

TPSA

42.68

logP

3.48

QED

0.67

SAscore

3.77

Similarity

0.72

CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)N(C)C(=O)c1ccccc1

C25H34N2O3

MolWeight

410.26

TPSA

49.85

logP

3.76

QED

0.58

SAscore

3.61

Similarity

0.69

CC[C@@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1CC(=O)N1CCOC1

C28H38N2O4

MolWeight

466.28

TPSA

59.08

logP

4.23

QED

0.5

SAscore

3.89

Similarity

0.62

CC[C@@H](OC(C)=O)C(C[C@@H](C)C1CC1)(c1ccccc1)c1ccccc1S(C)(=O)=O

C25H32O4S

MolWeight

428.2

TPSA

60.44

logP

5.56

QED

0.52

SAscore

3.7

Similarity

0.56

CC[C@@H](OC(C)=O)C(C[C@@H](C)N(C)c1ccccc1)c1ccccc1

C22H29NO2

MolWeight

339.22

TPSA

29.54

logP

4.11

QED

0.63

SAscore

3.28

Similarity

0.54

CC[C@@H](OC(C)C)C(CC(=O)N(C)C)(c1ccccc1)N(C)Cc1ccccc1

C25H36N2O2

MolWeight

396.28

TPSA

32.78

logP

4.73

QED

0.58

SAscore

3.49

Similarity

0.54

CC(C)CC(c1ccccc1)(c1ccccc1)[C@H](CN1CCCC1)C(=O)OC(C)C

C27H37NO2

MolWeight

407.28

TPSA

29.54

logP

6.24

QED

0.5

SAscore

3.06

Similarity

0.51

CC[C@@H](C)C(C[C@@H](C)N(C)C)(OC(C)=O)c1ccc(-c2ccccc2)cc1

C24H33NO2

MolWeight

367.25

TPSA

29.54

logP

4.99

QED

0.58

SAscore

3.44

Similarity

0.51

CC[C@@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)S(=O)(=O)C1CCCC1

C22H35NO4S

MolWeight

409.23

TPSA

63.68

logP

3.63

QED

0.58

SAscore

3.9

Similarity

0.49

CC[C@@H](OC(C)=O)C(C[C@@H](C)C(=O)O)(c1ccccc1)C(C)(C)OC(=O)c1ccccc1F

C26H31FO6

MolWeight

458.21

TPSA

89.9

logP

5.29

QED

0.5

SAscore

3.78

Similarity

0.49

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	353.51	???
Molecular Refractivity (MR)	107.275	???
Volume	356	???
Density	0.993	???
pKa	6.041	???
Check Acid	base	???
nHA	3	???
nHD	0	???
nRot	8	???
nRing	2	???
MaxRing	6	???
nHet	3	???
fChar	0	???
nRig	13	???
Flexibility	0.615	???
Stereo Centers	2	???
TPSA	29.54	???
logS	-4.019	???
logP	4.655	???
Medicinal Chemistry
QED	0.647	???
SAscore	3.237	???
SCscore	3.044	???
Fsp³	0.435	???
NPscore	0.126	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
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	1.261	???
MDCK Permeability	-1.1e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	79.582%	???
VD	8.942	???
BBB Penetration	++	???
Fu	31.774%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	--	???
CYP2C9 substrate	+++	???
CYP3A4 inhibitor	--	???
CYP3A4 substrate	+++	???
Excretion
CL	1.255	???
T_1/2	0.722	???
Toxicity
hERG Blockers	+++	???
H-HT	-	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	++	???
Skin Sensitization	-	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	--	???
Environmental Toxicity
Bioconcentration Factors	2.179	???
IGC₅₀	2.031	???
LC₅₀FM	7.01	???
LC₅₀DM	9.037	???
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	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???