Pangu Molecule Optimizer: C43H69N11O3

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)(C)c1cc(C(C)(C)C)c2[nH]c(C(C)(C)C)c(C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCc3ccccc3)c2c1

Optimized 10

CC(C)(C)c1cc(C(C)(C)C)c2[nH]c(C[C@@H](N)CCCN)c(-c3ccccc3)c2n1

C26H38N4

MolWeight

406.31

TPSA

80.72

logP

5.16

QED

0.51

SAscore

3.42

Similarity

0.3

CC(C)(C)CC=C(c1[nH]c(CCCNC(=N)N)cc1-c1ccccc1)C(C)(C)C

C25H38N4

MolWeight

394.31

TPSA

77.69

logP

6.1

QED

0.27

SAscore

3.08

Similarity

0.3

CC(C)(C)c1cc(C(C)(C)C)c2[nH]c(C[C@H](N)C(=O)NC3CCNCC3)c(C(N)=O)c2c1

C25H39N5O2

MolWeight

441.31

TPSA

126.03

logP

2.57

QED

0.49

SAscore

3.53

Similarity

0.3

CC(C)(C)CC1=C(C(C)(C)C)CNC1C(=O)NCCc1ccccc1

C22H34N2O

MolWeight

342.27

TPSA

41.13

logP

3.87

QED

0.79

SAscore

3.25

Similarity

0.28

CC(C)(C)c1nc(C[C@H](N)C(=O)NCCCC(=N)N)c(C(C)(C)C)[nH]1

C18H34N6O

MolWeight

350.28

TPSA

133.67

logP

1.11

QED

0.29

SAscore

3.53

Similarity

0.27

CC(C)(C)CC=C(c1[nH]c(CCCNC(=N)N)cc1C(=O)N[C@@H](N)CC1CC1)C(C)(C)C

C25H44N6O

MolWeight

444.36

TPSA

132.81

logP

3.49

QED

0.14

SAscore

4.03

Similarity

0.26

CC(C)(C)C1=CC(C(C)(C)C)=NC(C(=N)N)=C(Cc2ccccc2)NC1

C22H32N4

MolWeight

352.26

TPSA

74.26

logP

4.61

QED

0.56

SAscore

3.35

Similarity

0.25

CC(C)(C)C1=CC(C(C)(C)C)=C(C[C@H](N)C(=O)NCCC(=O)O)c2c[nH]c1c2

C22H33N3O3

MolWeight

387.25

TPSA

108.21

logP

3.36

QED

0.6

SAscore

4.44

Similarity

0.25

CC(C)(C)c1[nH]c(C(C)(C)C)c(C[C@H](N)C(=O)N[C@H]2CCCNC2)c1CCC(N)=O

C23H41N5O2

MolWeight

419.33

TPSA

126.03

logP

1.96

QED

0.46

SAscore

3.8

Similarity

0.24

CC(C)(C)CC=C(c1[nH]c(C(C)(C)C)c(C[C@H](N)C(=O)NC2CCNCC2)c1N)C(C)(C)C

C27H49N5O

MolWeight

459.39

TPSA

108.96

logP

4.57

QED

0.43

SAscore

3.94

Similarity

0.24

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	788.1	???
Molecular Refractivity (MR)	231.397	???
Volume	None	???
Density	None	???
pKa	4.366	???
Check Acid	base	???
nHA	6	???
nHD	11	???
nRot	18	???
nRing	3	???
MaxRing	9	???
nHet	14	???
fChar	0	???
nRig	21	???
Flexibility	0.857	???
Stereo Centers	3	???
TPSA	252.91	???
logS	-2.184	???
logP	3.785	???
Medicinal Chemistry
QED	0.051	???
SAscore	4.397	???
SCscore	4.798	???
Fsp³	0.558	???
NPscore	0.035	???
Lipinski Rule	Rejected	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	0 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	-0.275	???
MDCK Permeability	-1.5e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	--	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	71.406%	???
VD	0.751	???
BBB Penetration	---	???
Fu	17.093%	???
Metabolism
CYP1A2 inhibitor	-	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	--	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	+++	???
CYP3A4 substrate	--	???
Excretion
CL	2.388	???
T_1/2	0.074	???
Toxicity
hERG Blockers	+++	???
H-HT	-	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	++	???
Skin Sensitization	--	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	-0.448	???
IGC₅₀	1.939	???
LC₅₀FM	5.7	???
LC₅₀DM	4.001	???
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	1 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	4 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	+++	???
HIV inhibitor	---	???