Pangu Molecule Optimizer: C29H33ClN2O3

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.

CN(C)C(=O)C(CC[N+]1([O-])CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1

Optimized 10

CN(C)C(=O)C(CC[N+]1([O-])CCN(c2ccc(Cl)cc2)C1)(c1ccccc1)c1ccccc1

C27H30ClN3O2

MolWeight

463.2

TPSA

46.61

logP

2.79

QED

0.37

SAscore

3.36

Similarity

0.72

CN(C)C(=O)C(CC[N+]1([O-])CCC(C)(O)CC1)(c1ccccc1)c1ccccc1

C24H32N2O3

MolWeight

396.24

TPSA

63.6

logP

1.09

QED

0.6

SAscore

3.14

Similarity

0.71

CN(C)C(=O)C(CC[N+]1([O-])CCC(O)(c2ccc(Cl)cc2)CC1)(C(=O)O)c1ccccc1

C24H29ClN2O5

MolWeight

460.18

TPSA

100.9

logP

1.32

QED

0.38

SAscore

3.66

Similarity

0.68

CN(C)C(=O)C(CC[C@]1(O)CC[C@@](O)(c2ccccc2)C1)(c1ccccc1)c1ccccc1

C29H33NO3

MolWeight

443.25

TPSA

60.77

logP

4.7

QED

0.56

SAscore

3.47

Similarity

0.6

CN(C)C(=O)C(CC[N+]1([O-])CCC(O)(c2ccccc2)C1)(c1ccccc1)C1CC1

C25H32N2O3

MolWeight

408.24

TPSA

63.6

logP

1.76

QED

0.56

SAscore

4.18

Similarity

0.56

CC1CC[N+]1([O-])CCC(C(=O)N(C)C)(c1ccccc1)c1ccccc1

C22H28N2O2

MolWeight

352.22

TPSA

43.37

logP

1.05

QED

0.59

SAscore

3.68

Similarity

0.56

CN(C)C(=O)C(O)(CC[N+]1([O-])CCC(O)(c2cccs2)CC1)c1ccccc1

C21H28N2O4S

MolWeight

404.18

TPSA

83.83

logP

0.5

QED

0.57

SAscore

3.89

Similarity

0.53

CN(C)C(=O)C(CCC([O-])(O)C1=CC=C(C(=O)N2CCOC2)C1)(c1ccccc1)c1ccccc1

C28H31N2O5-

MolWeight

475.22

TPSA

93.14

logP

2.34

QED

0.59

SAscore

3.88

Similarity

0.48

CN(C)C(=O)C(CC[N+]1([O-])CCN(c2ccc(Cl)cc2)C1)(c1ccccc1)C1CC1

C24H30ClN3O2

MolWeight

427.2

TPSA

46.61

logP

2.58

QED

0.49

SAscore

3.9

Similarity

0.48

CCC1(O)CC[N+]([O-])(CCC(C(=O)N(C)C)(C2=CC=CC2)c2ccccc2)C1

C23H32N2O3

MolWeight

384.24

TPSA

63.6

logP

1.16

QED

0.58

SAscore

4.59

Similarity

0.46

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	493.05	???
Molecular Refractivity (MR)	139.786	???
Volume	450	???
Density	1.096	???
pKa	4.534	???
Check Acid	base	???
nHA	3	???
nHD	1	???
nRot	7	???
nRing	4	???
MaxRing	6	???
nHet	6	???
fChar	0	???
nRig	25	???
Flexibility	0.28	???
Stereo Centers	0	???
TPSA	63.6	???
logS	-4.412	???
logP	5.101	???
Medicinal Chemistry
QED	0.368	???
SAscore	3.047	???
SCscore	3.768	???
Fsp³	0.345	???
NPscore	-0.005	???
Lipinski Rule	Rejected	???
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	0.588	???
MDCK Permeability	7.8e-06	???
Pgp-inhibitor	++	???
Pgp-substrate	+++	???
HIA	+++	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	87.952%	???
VD	2.453	???
BBB Penetration	---	???
Fu	7.538%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	+	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	+++	???
Excretion
CL	1.448	???
T_1/2	0.939	???
Toxicity
hERG Blockers	+	???
H-HT	+	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	--	???
Carcinogencity	---	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	1.99	???
IGC₅₀	2.472	???
LC₅₀FM	6.131	???
LC₅₀DM	6.755	???
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	1 alert(s)	???
Skin Sensitization Rule	0 alert(s)	???
Aquatic Toxicity Rule	1 alert(s)	???
NonBiodegradable Rule	2 alert(s)	???
SureChEMBL Rule	2 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???