Pangu Molecule Optimizer: C40H66

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.

C1CCC(C2CCC(C3CCC(C4CCC(C5CCCC5C5CCCC5C5CCC(C6CCCC6)C5)C4)C3)C2)C1

Optimized 10

C1=CC(C2CCC(C3CN=C(C4CCC(C5CCCC(C6CCC(C7CCCC7)C6)C5)C4)C3)CC2)=N1

C34H52N2

MolWeight

488.8

TPSA

24.72

logP

9.05

QED

0.36

SAscore

4.78

Similarity

0.51

CC1CCCC(CC2CCCC(C3CCCC3C3CCCC(C4CCCC4C4CCCO4)C3)C2)C1

C34H58O

MolWeight

482.84

TPSA

9.23

logP

9.83

QED

0.37

SAscore

4.67

Similarity

0.48

CCC1CCCC1C1CCC(O)CC1C1CCCCC1C1CCCN([C@H]2CC3CCC[C@H]3C2)CC1

C33H57NO

MolWeight

483.83

TPSA

23.47

logP

8.08

QED

0.43

SAscore

4.65

Similarity

0.47

O=C(NC1CCC[C@@H]1C1CCCCC1)C1CCC(N2CCCC2C2CCCC(C3CCCCC3)C2)C1

C33H56N2O

MolWeight

496.82

TPSA

32.34

logP

7.87

QED

0.41

SAscore

4.21

Similarity

0.45

CC1(C)CCC1CCCC(=O)N1CCC[C@@H]1C1CCC(C2CCC(C3CCCC3)CC3CCC3C2)C1

C34H57NO

MolWeight

495.84

TPSA

20.31

logP

9.02

QED

0.34

SAscore

4.43

Similarity

0.44

C=CN=C[C@@H]1CCCN1C1CCC(C2CCCC(C3CCCCC3C3CCC(C)C3)C2)CCC1C

C33H56N2

MolWeight

480.83

TPSA

15.6

logP

8.91

QED

0.27

SAscore

4.93

Similarity

0.44

CC(C1CCCC1)(C1CC1)N1CC2(CCC(C3CCC3C3CCC(C4CCCC4)C3)CC2)C1

C32H53N

MolWeight

451.78

TPSA

3.24

logP

8.47

QED

0.39

SAscore

4.85

Similarity

0.44

O=C([C@@H]1CCCN(CC2CCCC2)C1O)N1CCCC1C1CCC(C2CCC(C3CCCCC3)C2)C1

C32H54N2O2

MolWeight

498.8

TPSA

43.78

logP

6.61

QED

0.45

SAscore

4.29

Similarity

0.44

O=c1c(=O)n1C1CCC(C2CCC(C3CCCC3)C2)C1CC1CC([C@@H]2CCC[C@H](CCC3CCCC3)C2)C1

C35H55NO2

MolWeight

521.83

TPSA

39.07

logP

8.45

QED

0.31

SAscore

4.56

Similarity

0.44

COCCCN1CC[C@@H](C2CCC(C3CCC(C4CCC[C@H]4C4CC(C5CC(C(C)(C)C)C5)C4)CC3)C2)C1

C36H63NO

MolWeight

525.91

TPSA

12.47

logP

9.08

QED

0.28

SAscore

4.21

Similarity

0.42

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	546.97	???
Molecular Refractivity (MR)	168.902	???
Volume	587	???
Density	0.932	???
pKa	6.627	???
Check Acid	base	???
nHA	0	???
nHD	0	???
nRot	7	???
nRing	8	???
MaxRing	5	???
nHet	0	???
fChar	0	???
nRig	40	???
Flexibility	0.175	???
Stereo Centers	12	???
TPSA	0.0	???
logS	-8.17	???
logP	11.865	???
Medicinal Chemistry
QED	0.298	???
SAscore	4.157	???
SCscore	2.862	???
Fsp³	1.0	???
NPscore	0.394	???
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	1.082	???
MDCK Permeability	-4.4e-06	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	---	???
Distribution
PPB	78.459%	???
VD	0.649	???
BBB Penetration	---	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	+	???
Excretion
CL	1.617	???
T_1/2	0.988	???
Toxicity
hERG Blockers	++	???
H-HT	+	???
DILI	---	???
AMES Toxicity	--	???
FDAMDD	+	???
Skin Sensitization	--	???
Carcinogencity	---	???
Eye Corrosion	---	???
Eye Irritation	-	???
Environmental Toxicity
Bioconcentration Factors	1.122	???
IGC₅₀	2.073	???
LC₅₀FM	6.318	???
LC₅₀DM	6.217	???
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	---	???