Pangu Molecule Optimizer: C27H29NO5S

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.

O=c1oc2c(c(O)c1[C@H](c1cccc(NS(=O)(=O)c3ccccc3)c1)C1CC1)CCCCCC2

Optimized 10

O=c1oc2c(c(O)c1[C@H](c1cccc(NS(=O)(=O)c3ccccc3)c1)C1CC1)CCCCC2

C26H27NO5S

MolWeight

465.16

TPSA

96.61

logP

5.42

QED

0.5

SAscore

3.08

Similarity

0.97

O=c1oc2c(c(O)c1[C@H](c1cccc(N([O-])c3ccccc3)c1)C1CC1)CCCCCC2

C27H28NO4-

MolWeight

430.2

TPSA

76.74

logP

5.34

QED

0.49

SAscore

3.48

Similarity

0.72

O=c1oc2c(c(O)c1[C@@H](CCCO)c1cccc(NS(=O)(=O)c3ccccc3)c1)CCCC2

C25H27NO6S

MolWeight

469.16

TPSA

116.84

logP

4.7

QED

0.46

SAscore

3.11

Similarity

0.71

O=c1oc2c(c(O)c1[C@H](c1cccc(NS(=O)(=O)CCCO)c1)C1CC1)CCCCC2

C23H29NO6S

MolWeight

447.17

TPSA

116.84

logP

3.4

QED

0.53

SAscore

3.33

Similarity

0.66

O=c1oc2c(c(O)c1[C@H]1CCc3c(NS(=O)(=O)c4ccccc4)cccc31)CCCCCC2

C26H27NO5S

MolWeight

465.16

TPSA

96.61

logP

5.04

QED

0.57

SAscore

3.17

Similarity

0.66

O=c1oc2c(c(O)c1[C@H](Nc1cccc(-n3cccc3)c1)C1CC1)CCCCCC2

C25H28N2O3

MolWeight

404.21

TPSA

67.4

logP

5.25

QED

0.6

SAscore

3.29

Similarity

0.57

O=c1oc2c(c(O)c1[C@H](c1cccc(N3CCCCC3)c1)C1CC1)CCCCC2

C25H31NO3

MolWeight

393.23

TPSA

53.68

logP

5.51

QED

0.73

SAscore

3.11

Similarity

0.56

O=c1oc2c(c(O)c1[C@H](NS(=O)(=O)c1ccc3c(c1)CC3)C1CC1)CCCCCC2

C23H27NO5S

MolWeight

429.16

TPSA

96.61

logP

3.53

QED

0.76

SAscore

3.3

Similarity

0.54

O=c1oc2c(c(O)c1[C@H](c1ccc3c(c1)NS(=O)(=O)CC3)C1CC1)CCCCCC2

C23H27NO5S

MolWeight

429.16

TPSA

96.61

logP

3.6

QED

0.77

SAscore

3.66

Similarity

0.54

O=C(O)N(c1ccccc1)c1cccc(-c2c(O)c3c(oc2=O)CCCCC3)c1O

C23H21NO6

MolWeight

407.14

TPSA

111.21

logP

5.06

QED

0.54

SAscore

2.78

Similarity

0.46

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	479.6	???
Molecular Refractivity (MR)	130.778	???
Volume	425	???
Density	1.128	???
pKa	5.841	???
Check Acid	base	???
nHA	5	???
nHD	2	???
nRot	6	???
nRing	5	???
MaxRing	12	???
nHet	7	???
fChar	0	???
nRig	31	???
Flexibility	0.194	???
Stereo Centers	1	???
TPSA	96.61	???
logS	-5.641	???
logP	5.347	???
Medicinal Chemistry
QED	0.497	???
SAscore	3.088	???
SCscore	4.167	???
Fsp³	0.37	???
NPscore	-0.53	???
Lipinski Rule	Rejected	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	3 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.607	???
MDCK Permeability	2.8e-06	???
Pgp-inhibitor	+++	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	100.000%	???
VD	0.91	???
BBB Penetration	---	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	--	???
CYP1A2 substrate	--	???
CYP2C9 inhibitor	+++	???
CYP2C9 substrate	+++	???
CYP3A4 inhibitor	++	???
CYP3A4 substrate	++	???
Excretion
CL	1.137	???
T_1/2	0.98	???
Toxicity
hERG Blockers	+	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	++	???
Skin Sensitization	--	???
Carcinogencity	---	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	1.99	???
IGC₅₀	2.154	???
LC₅₀FM	6.529	???
LC₅₀DM	7.321	???
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	1 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	2 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???