Pangu Molecule Optimizer: C36H56F2S2

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.

C(=C/C[F:1])\CC1CCC(C2CCC(C3CCC([SH:1])C3)C2)C1.C1CCC(C2CCC([F:1])C2)C1.c1ccc(C[SH:1])cc1

$C(=C/C[F:1])\CC1CCC(C2CCC(C3CCC([SH:1])C3)C2)C1.C1CCC(C2CCC([F:1])C2)C1.c1ccc(C[SH:1])cc1$

Optimized 10

FC1CCCC(CCCc2ccccc2)C1NCC1CC[C@@H](C2CCC(OCC3=CC3)CC2)C1

C31H46FNO

MolWeight

467.71

TPSA

21.26

logP

7.43

QED

0.34

SAscore

4.23

Similarity

0.38

OC1CCCC1CCC1CCC(C2CCC(CC3CCC(c4ccc(C5CCCC5)cc4F)C3)C2)C1

C34H51FO

MolWeight

494.78

TPSA

20.23

logP

9.53

QED

0.38

SAscore

4.39

Similarity

0.38

FCCCCCCC1CCCC(CF)C1C[C@H]1CCC[C@H](C2CCCC2)C[C@@H]1Cc1ccccc1

C33H52F2

MolWeight

486.78

TPSA

0.0

logP

10.15

QED

0.2

SAscore

4.29

Similarity

0.36

$OC(/C=C\C[C@H]1CCC(C[C@H](O)C2CCCC2)C1)OC1C(C2CCC(CC3CCC3)C2)CCC[C@H]1F$

C32H53FO3

MolWeight

504.77

TPSA

49.69

logP

7.74

QED

0.22

SAscore

5.05

Similarity

0.35

NC1CCC(C2CCC(CC3CCCCC3)CC2)CC1Cc1ccc(C2CCC(c3scnc3CF)C2=O)cc1

C35H49FN2OS

MolWeight

564.86

TPSA

55.98

logP

8.91

QED

0.35

SAscore

4.53

Similarity

0.35

CC1(C)CCC(C2CCC(C3CCCCC3F)C(NN(Cc3ccccc3)C(=O)[C@@H]3C=CCC3)C2)CC1

C33H49FN2O

MolWeight

508.77

TPSA

32.34

logP

8.02

QED

0.3

SAscore

4.67

Similarity

0.34

C22H36F2

MolWeight

338.53

TPSA

0.0

logP

6.88

QED

0.52

SAscore

3.93

Similarity

0.33

C=CCc1ccc(C2CCC(C3CCC(C4CCCC4)CN3C(=O)[C@@H]3CCC[C@H]3C)CC2)cc1F

C32H46FNO

MolWeight

479.72

TPSA

20.31

logP

8.06

QED

0.38

SAscore

3.93

Similarity

0.32

FC1CCCC(C2CCCC2)C1N=CC1CCCN1CC1CC1N=C[CH]CCNCC1CC(C2CC2)C1

C32H52FN4

MolWeight

511.79

TPSA

39.99

logP

6.3

QED

0.23

SAscore

5.31

Similarity

0.32

O=C(NC1CCC(C2CC2)CC1)c1ccc(C2C(CN3CCC(CC4CCCC4)CC3)CCC2(F)F)cn1

C32H47F2N3O

MolWeight

527.74

TPSA

45.23

logP

7.2

QED

0.39

SAscore

3.81

Similarity

0.31

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	590.97	???
Molecular Refractivity (MR)	174.836	???
Volume	370	???
Density	1.597	???
pKa	7.084	???
Check Acid	base	???
nHA	2	???
nHD	2	???
nRot	7	???
nRing	6	???
MaxRing	6	???
nHet	4	???
fChar	0	???
nRig	32	???
Flexibility	0.219	???
Stereo Centers	8	???
TPSA	0.0	???
logS	-7.609	???
logP	11.264	???
Medicinal Chemistry
QED	0.229	???
SAscore	4.868	???
SCscore	4.009	???
Fsp³	0.778	???
NPscore	0.417	???
Lipinski Rule	Rejected	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	1.047	???
MDCK Permeability	1.2e-06	???
Pgp-inhibitor	---	???
Pgp-substrate	++	???
HIA	+++	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	85.632%	???
VD	0.355	???
BBB Penetration	--	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	-	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	--	???
CYP3A4 substrate	+++	???
Excretion
CL	2.225	???
T_1/2	0.994	???
Toxicity
hERG Blockers	-	???
H-HT	+	???
DILI	---	???
AMES Toxicity	+++	???
FDAMDD	+++	???
Skin Sensitization	--	???
Carcinogencity	---	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	1.489	???
IGC₅₀	2.213	???
LC₅₀FM	6.429	???
LC₅₀DM	6.036	???
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	2 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	1 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	+++	???
HIV inhibitor	--	???