Pangu Molecule Optimizer: C26H26N2O6S

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.

CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)O

Optimized 10

CCC(C(=O)N[C@@H]1C(=O)N2[C@@H](c3ccccc3)C(C)(C)S[C@H]12)C(=O)Oc1ccc2c(c1)CCC2

C27H30N2O4S

MolWeight

478.19

TPSA

75.71

logP

4.76

QED

0.29

SAscore

3.88

Similarity

0.69

CC1(C)S[C@@H]2[C@H](NC(=O)C(c3cccc(=O)cc3)C3CC3)C(=O)N2[C@H]1C(=O)O

C20H22N2O5S

MolWeight

402.12

TPSA

103.78

logP

1.7

QED

0.72

SAscore

3.9

Similarity

0.51

CC1(C)S[C@@H]2[C@H](NC(=O)C3(C(=O)Oc4cccc(F)c4)CCC3)C(=O)N2[C@H]1C(=O)O

C20H21FN2O6S

MolWeight

436.11

TPSA

113.01

logP

2.4

QED

0.31

SAscore

3.79

Similarity

0.5

CC1(C)CN2C(=O)[C@@H](NC(=O)C(Oc3ccc4c(c3)CCC4)C(=O)O)[C@H]2S1

C19H22N2O5S

MolWeight

390.12

TPSA

95.94

logP

1.81

QED

0.58

SAscore

3.88

Similarity

0.49

C=CC(C(=O)NC(C)(C)c1ccccc1C(=O)O)C(=O)Oc1ccc2c(c1)CCC2

C24H25NO5

MolWeight

407.17

TPSA

92.7

logP

4.03

QED

0.32

SAscore

3.28

Similarity

0.48

C[C@@H]1N2C(=O)[C@@H](NC(=O)C(O)c3ccc4c(c3)CCCC4)[C@H]2SC1(C)C

C20H26N2O3S

MolWeight

374.17

TPSA

69.64

logP

2.26

QED

0.8

SAscore

3.87

Similarity

0.48

CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)C(=O)Oc3cccc(Cl)c3)C(=O)N2[C@H]1C1CC1

C20H21ClN2O6S

MolWeight

452.08

TPSA

113.01

logP

2.75

QED

0.29

SAscore

4.15

Similarity

0.47

CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N21

C15H16N2O4S

MolWeight

320.08

TPSA

86.71

logP

1.35

QED

0.64

SAscore

3.64

Similarity

0.46

CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)C(=O)c3ccccc3)C(=O)N2[C@H]1O

C17H18N2O6S

MolWeight

378.09

TPSA

124.01

logP

0.13

QED

0.38

SAscore

3.95

Similarity

0.46

CC(C)S[C@@H]1[C@H](NC(=O)C(=O)Oc2ccc3c(c2)CCC3)C(=O)N1C(=O)O

C18H20N2O6S

MolWeight

392.1

TPSA

113.01

logP

1.88

QED

0.35

SAscore

3.71

Similarity

0.45

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	494.57	???
Molecular Refractivity (MR)	128.944	???
Volume	428	???
Density	1.156	???
pKa	5.024	???
Check Acid	acid	???
nHA	6	???
nHD	2	???
nRot	6	???
nRing	5	???
MaxRing	9	???
nHet	9	???
fChar	0	???
nRig	28	???
Flexibility	0.214	???
Stereo Centers	4	???
TPSA	113.01	???
logS	-3.665	???
logP	2.496	???
Medicinal Chemistry
QED	0.275	???
SAscore	3.791	???
SCscore	4.374	???
Fsp³	0.385	???
NPscore	0.252	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	3 alert(s)	???
BMS Rule	1 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.002	???
MDCK Permeability	-3.2e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	---	???
F_20%	--	???
F_30%	--	???
Distribution
PPB	71.824%	???
VD	0.363	???
BBB Penetration	---	???
Fu	15.979%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	--	???
CYP2C9 inhibitor	--	???
CYP2C9 substrate	-	???
CYP3A4 inhibitor	--	???
CYP3A4 substrate	+++	???
Excretion
CL	1.187	???
T_1/2	0.989	???
Toxicity
hERG Blockers	+	???
H-HT	++	???
DILI	--	???
AMES Toxicity	---	???
FDAMDD	--	???
Skin Sensitization	--	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.678	???
IGC₅₀	2.184	???
LC₅₀FM	5.295	???
LC₅₀DM	6.506	???
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	4 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???