Pangu Molecule Optimizer: C29H43N3O8S

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)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1.CCO

Optimized 10

CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)C(=O)Oc1ccc(N)cc1

C23H31N3O4

MolWeight

413.23

TPSA

104.89

logP

2.75

QED

0.55

SAscore

3.05

Similarity

0.5

CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O)S(=O)(=O)c1ccco1

C19H26N2O6S

MolWeight

410.15

TPSA

120.08

logP

2.35

QED

0.55

SAscore

3.26

Similarity

0.5

CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(N)=O)S(=O)(=O)C1COC1

C18H29N3O5S

MolWeight

399.18

TPSA

121.96

logP

0.53

QED

0.52

SAscore

3.46

Similarity

0.48

CC(C)CN(C[C@@H](O)c1ccc(N)cc1)S(=O)(=O)c1ccccc1

C18H24N2O3S

MolWeight

348.15

TPSA

83.63

logP

2.59

QED

0.75

SAscore

2.56

Similarity

0.47

CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCCO)S(=O)(=O)C(C)C

C21H36N2O6S

MolWeight

444.23

TPSA

116.17

logP

2.48

QED

0.4

SAscore

3.26

Similarity

0.46

CC(C)CN(C[C@@H](O)NC(=O)OCc1ccc(N)cc1)S(=O)(=O)c1ccco1

C18H25N3O6S

MolWeight

411.15

TPSA

135.1

logP

1.18

QED

0.42

SAscore

3.23

Similarity

0.42

CCN(Cc1ccccc1)[C@@H](O)CNS(=O)(=O)c1ccc(N)cc1

C17H23N3O3S

MolWeight

349.15

TPSA

95.66

logP

1.16

QED

0.49

SAscore

2.72

Similarity

0.4

CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O)[C@H]1COC(C)(C)C=C1Cl

C22H33ClN2O4

MolWeight

424.21

TPSA

82.03

logP

3.45

QED

0.56

SAscore

3.99

Similarity

0.39

CCc1cc(N)ccc1N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)N1CCOC1=O

C25H35N3O3

MolWeight

425.27

TPSA

79.03

logP

3.92

QED

0.57

SAscore

3.6

Similarity

0.39

CC[C@@H]1OC[C@@H]1OC(=O)NC[C@H](O)N(Cc1ccccc1)CC(C)C

C19H30N2O4

MolWeight

350.22

TPSA

71.03

logP

2.35

QED

0.67

SAscore

3.66

Similarity

0.39

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	593.74	???
Molecular Refractivity (MR)	154.356	???
Volume	502	???
Density	1.183	???
pKa	5.034	???
Check Acid	base	???
nHA	9	???
nHD	4	???
nRot	11	???
nRing	4	???
MaxRing	8	???
nHet	12	???
fChar	0	???
nRig	24	???
Flexibility	0.458	???
Stereo Centers	5	???
TPSA	160.65	???
logS	-3.765	???
logP	2.374	???
Medicinal Chemistry
QED	0.287	???
SAscore	4.07	???
SCscore	4.399	???
Fsp³	0.552	???
NPscore	0.132	???
Lipinski Rule	Rejected	???
Pfizer Rule	Accepted	???
GSK Rule	Rejected	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	2 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.241	???
MDCK Permeability	-2.8e-05	???
Pgp-inhibitor	--	???
Pgp-substrate	+++	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	87.613%	???
VD	0.44	???
BBB Penetration	---	???
Fu	12.214%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	-	???
CYP2C9 substrate	++	???
CYP3A4 inhibitor	++	???
CYP3A4 substrate	+++	???
Excretion
CL	1.952	???
T_1/2	0.291	???
Toxicity
hERG Blockers	++	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	--	???
FDAMDD	++	???
Skin Sensitization	---	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.789	???
IGC₅₀	1.683	???
LC₅₀FM	5.208	???
LC₅₀DM	5.55	???
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	5 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	3 alert(s)	???
Aquatic Toxicity Rule	1 alert(s)	???
NonBiodegradable Rule	2 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???