Pangu Molecule Optimizer: C27H46O4S

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)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C

Optimized 10

CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2C1C[C@H]1[C@H]2CC=C2C[C@@H](OS(=O)(=O)O)CC[C@@]21C

C25H42O4S

MolWeight

438.28

TPSA

63.6

logP

6.76

QED

0.37

SAscore

4.56

Similarity

0.68

CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CN(C(=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C

C28H45NO3

MolWeight

443.34

TPSA

57.61

logP

6.51

QED

0.41

SAscore

4.34

Similarity

0.66

CC(C)CCC[C@@H](C)[C@H]1CC=C2C[C@@H](OS(=O)(=O)O)CC[C@]2(C)C1

C19H34O4S

MolWeight

358.22

TPSA

63.6

logP

5.84

QED

0.5

SAscore

4.22

Similarity

0.56

CC(C)CCC[C@@H](C)[CH]CC1[CH][C@@H]2CC=C3C[C@@H](OS(=O)(=O)O)CC[C@]3(C)[C@H]2CC1=O

C25H40O5S

MolWeight

452.26

TPSA

80.67

logP

5.62

QED

0.35

SAscore

4.97

Similarity

0.53

CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CS(=O)(=O)OC[C@]4(C)[C@H]3CC[C@@]21C(=O)O

C25H40O5S

MolWeight

452.26

TPSA

80.67

logP

5.41

QED

0.44

SAscore

4.89

Similarity

0.53

CC(C)CCC[C@@H](C)[C@H]1CC[CH][CH]C2C=C3C[C@@H](OS(=O)(=O)O)CC[C@]3(C)[C@H]21

C23H38O4S

MolWeight

410.25

TPSA

63.6

logP

5.52

QED

0.42

SAscore

4.89

Similarity

0.53

CC(C)CCC[C@@H](C)[C@H]1CC[CH][C@@H]2CC=C3C[C@@H](OS(=O)(=O)O)C[C@]3(C)[C@H]2C1=O

C23H37O5S

MolWeight

425.24

TPSA

80.67

logP

5.22

QED

0.45

SAscore

4.89

Similarity

0.5

CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C(OS(=O)(=O)O)C[C@@]3(C)CC[C@@H]21

C22H38O4S

MolWeight

398.25

TPSA

63.6

logP

5.77

QED

0.53

SAscore

4.58

Similarity

0.47

CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[CH]CC3=CC[C@@H](OS(=O)(=O)O)C(=O)N3C[C@@]21C

C22H36NO5S

MolWeight

426.23

TPSA

83.91

logP

4.46

QED

0.61

SAscore

4.87

Similarity

0.46

CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3Cc4cc(OS(=O)(=O)O)ccc4N3CC[C@@]21C

C24H37NO4S

MolWeight

435.24

TPSA

66.84

logP

5.73

QED

0.57

SAscore

4.07

Similarity

0.46

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	466.73	???
Molecular Refractivity (MR)	129.468	???
Volume	457	???
Density	1.021	???
pKa	6.223	???
Check Acid	acid	???
nHA	3	???
nHD	1	???
nRot	7	???
nRing	4	???
MaxRing	17	???
nHet	5	???
fChar	0	???
nRig	22	???
Flexibility	0.318	???
Stereo Centers	8	???
TPSA	63.6	???
logS	-6.28	???
logP	7.216	???
Medicinal Chemistry
QED	0.318	???
SAscore	4.367	???
SCscore	2.491	???
Fsp³	0.926	???
NPscore	2.389	???
Lipinski Rule	Rejected	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.46	???
MDCK Permeability	4.4e-05	???
Pgp-inhibitor	--	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	100.000%	???
VD	0.584	???
BBB Penetration	--	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	+	???
Excretion
CL	1.461	???
T_1/2	1.0	???
Toxicity
hERG Blockers	+	???
H-HT	+	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	++	???
Skin Sensitization	-	???
Carcinogencity	---	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	1.72	???
IGC₅₀	2.042	???
LC₅₀FM	7.063	???
LC₅₀DM	7.702	???
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	1 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	++	???
HIV inhibitor	---	???