Pangu Molecule Optimizer: C26H36

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.

C1=C2C(C(C3CCCCCC3)C3=C1CCCCC3)C13CCC1C1CCC213

Optimized 10

C=C1C(C2CCCCCC2)C1C1(C2CCCC3=C2CCC3)CCCCC1

C26H40

MolWeight

352.61

TPSA

0.0

logP

7.99

QED

0.36

SAscore

4.06

Similarity

0.48

C=C1C2C(C3CCC(C4CCCCCC4)C34CCC4)CCCC2(C)C12CC2

C27H42

MolWeight

366.63

TPSA

0.0

logP

7.93

QED

0.34

SAscore

5.02

Similarity

0.41

C1=C(NC2CCC(C3CCCC3)C23CCCCCC3)[C@@H]2CCC[C@@]23CC13

C25H39N

MolWeight

353.59

TPSA

12.03

logP

6.59

QED

0.6

SAscore

5.29

Similarity

0.41

C1=C2C3C4=C(CCCCCC4)C3(C3CCCCCC3)CC1[C@@H]1CCCN21

C25H37N

MolWeight

351.58

TPSA

3.24

logP

6.61

QED

0.38

SAscore

5.1

Similarity

0.41

CNC1=C(C2CCCCCC2)C(C2CCCCC2)C2CCC1C1=C2C(N)CCC1

C27H44N2

MolWeight

396.66

TPSA

38.05

logP

6.47

QED

0.42

SAscore

5.03

Similarity

0.41

CC1(C)CCC2C1N(C1CCC3=C1CCCC3N)C(=O)[C@H]2C1CCCCCC1

C25H40N2O

MolWeight

384.61

TPSA

46.33

logP

5.19

QED

0.53

SAscore

4.53

Similarity

0.4

C1=CC2C(=C1)C1C3=C(C2C2CCCCCC2)N(CCC3)CCCC2CCC21

C26H37N

MolWeight

363.59

TPSA

3.24

logP

6.49

QED

0.48

SAscore

5.9

Similarity

0.39

CCC1=CC(C2C3CCC32C)=C(C2CCCCCC2)C2(CCC1)CCC2

C26H40

MolWeight

352.61

TPSA

0.0

logP

7.99

QED

0.45

SAscore

4.46

Similarity

0.39

C[C@H]1C2C3=C4C(C5CCCCCC5)C5CCCCC56CCCC3(NC(=O)[C@@H]21)C46

C26H37NO

MolWeight

379.59

TPSA

29.1

logP

5.62

QED

0.47

SAscore

5.62

Similarity

0.39

O=C1C2C(CCCC2C2CCCCCC2)CCCN1C12CCCCC1CC2

C25H41NO

MolWeight

371.61

TPSA

20.31

logP

6.33

QED

0.52

SAscore

4.08

Similarity

0.39

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	348.57	???
Molecular Refractivity (MR)	106.68	???
Volume	None	???
Density	None	???
pKa	5.359	???
Check Acid	base	???
nHA	0	???
nHD	0	???
nRot	1	???
nRing	7	???
MaxRing	19	???
nHet	0	???
fChar	0	???
nRig	31	???
Flexibility	0.032	???
Stereo Centers	6	???
TPSA	0.0	???
logS	-6.379	???
logP	7.21	???
Medicinal Chemistry
QED	0.439	???
SAscore	5.366	???
SCscore	3.16	???
Fsp³	0.846	???
NPscore	1.384	???
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	1.494	???
MDCK Permeability	-2.3e-05	???
Pgp-inhibitor	+++	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	100.000%	???
VD	1.991	???
BBB Penetration	++	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	--	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	--	???
CYP3A4 substrate	-	???
Excretion
CL	1.42	???
T_1/2	0.86	???
Toxicity
hERG Blockers	-	???
H-HT	++	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	+	???
Carcinogencity	---	???
Eye Corrosion	---	???
Eye Irritation	+	???
Environmental Toxicity
Bioconcentration Factors	3.418	???
IGC₅₀	1.537	???
LC₅₀FM	7.52	???
LC₅₀DM	8.776	???
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	---	???