Pangu Molecule Optimizer: C18H30O4

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.

CCCCC/C=C\C[C@H](O)/C=C/CC(=O)CCCCC(=O)O

$CCCCC/C=C\C[C@H](O)/C=C/CC(=O)CCCCC(=O)O$

Optimized 10

$CCCCC/C=C\C[C@H](O)/C=C/CC(=O)CCCCC(=O)N1CCCCC1$

C23H39NO3

MolWeight

377.29

TPSA

57.61

logP

4.84

QED

0.34

SAscore

3.14

Similarity

0.68

$CCCCC/C=C\C[C@H](O)/C=C/CC(=O)CCCCC(=O)OCCCC1CC1$

C24H40O4

MolWeight

392.29

TPSA

63.6

logP

5.28

QED

0.19

SAscore

3.27

Similarity

0.67

$CCCCC/C=C\C[C@H](O)/C=C/CC(=O)CCCC(=O)Cc1cscn1$

C21H31NO3S

MolWeight

377.2

TPSA

67.26

logP

4.24

QED

0.35

SAscore

3.55

Similarity

0.65

$CCCCC/C=C\C[C@H](O)/C=C/CC(=O)CCCC1C(=O)CNC1=O$

C20H31NO4

MolWeight

349.23

TPSA

83.47

logP

2.34

QED

0.3

SAscore

4.0

Similarity

0.6

$CCCCC/C=C\C[C@H](O)/C=C/[C@@H]1CSC(CC(=O)CCCC(=O)O)CO1$

C21H34O5S

MolWeight

398.21

TPSA

83.83

logP

3.76

QED

0.34

SAscore

4.26

Similarity

0.59

$CCCCC/C=C\C[C@H](O)/C=C/CC(=O)NCC(=O)CCCCC(=O)c1cccs1$

C24H35NO4S

MolWeight

433.23

TPSA

83.47

logP

4.48

QED

0.21

SAscore

3.34

Similarity

0.59

CCCCC/C=C/C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCC(=O)CO

C23H38O5

MolWeight

394.27

TPSA

94.83

logP

3.03

QED

0.29

SAscore

4.06

Similarity

0.51

$CCCCC/C=C\C[C@H](O)/C=C/C1=CCC(=O)CCC1CCCCCC(=O)CSCCCCC(=O)O$

C30H48O5S

MolWeight

520.32

TPSA

91.67

logP

6.42

QED

0.12

SAscore

4.07

Similarity

0.51

$C/C=C/CC[C@H](O)/C=C/C1C(=O)[C@H](C/C=C\CC(=O)CCCCCCC)NS1(=O)=O$

C23H37NO5S

MolWeight

439.24

TPSA

100.54

logP

4.52

QED

0.3

SAscore

4.59

Similarity

0.43

C18H32O2

MolWeight

280.24

TPSA

37.3

logP

5.13

QED

0.44

SAscore

2.96

Similarity

0.39

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	310.43	???
Molecular Refractivity (MR)	88.774	???
Volume	323	???
Density	0.961	???
pKa	8.44	???
Check Acid	acid	???
nHA	3	???
nHD	2	???
nRot	14	???
nRing	0	???
MaxRing	0	???
nHet	4	???
fChar	0	???
nRig	4	???
Flexibility	3.5	???
Stereo Centers	1	???
TPSA	74.6	???
logS	-3.369	???
logP	4.034	???
Medicinal Chemistry
QED	0.375	???
SAscore	3.169	???
SCscore	3.139	???
Fsp³	0.667	???
NPscore	2.025	???
Lipinski Rule	Accepted	???
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	1.176	???
MDCK Permeability	1.1e-05	???
Pgp-inhibitor	-	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	90.111%	???
VD	0.994	???
BBB Penetration	---	???
Fu	46.818%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	+	???
CYP2C9 inhibitor	--	???
CYP2C9 substrate	+++	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.741	???
T_1/2	0.375	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	---	???
AMES Toxicity	+++	???
FDAMDD	+++	???
Skin Sensitization	+++	???
Carcinogencity	--	???
Eye Corrosion	--	???
Eye Irritation	+++	???
Environmental Toxicity
Bioconcentration Factors	1.634	???
IGC₅₀	1.503	???
LC₅₀FM	6.21	???
LC₅₀DM	9.088	???
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	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???