Pangu Molecule Optimizer: C12H17NO3

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.

CCN(CC)C(=O)c1ccc(O)c(OC)c1

Optimized 10

C15H23NO3

MolWeight

265.17

TPSA

49.77

logP

2.7

QED

0.91

SAscore

2.12

Similarity

0.72

CCN(CC)C(=O)c1ccc(O)c(-c2ccc(O)c(OC)c2)c1

C18H21NO4

MolWeight

315.15

TPSA

70.0

logP

2.99

QED

0.89

SAscore

2.04

Similarity

0.66

CCN(CC)C(=O)c1ccc(O)c(OC)cc(C(C)(C)C)cs1

C18H27NO3S

MolWeight

337.17

TPSA

49.77

logP

4.19

QED

0.89

SAscore

2.77

Similarity

0.58

C14H19NO4

MolWeight

265.13

TPSA

70.0

logP

1.01

QED

0.85

SAscore

2.58

Similarity

0.57

C17H23NO3

MolWeight

289.17

TPSA

49.77

logP

3.33

QED

0.92

SAscore

2.17

Similarity

0.56

CCN(CC)C(=O)c1ccc(O)c([C@@H]2CCSC(C)(C)C2)c1

C18H27NO2S

MolWeight

321.18

TPSA

40.54

logP

4.07

QED

0.9

SAscore

3.22

Similarity

0.51

CCN(CC)C(=O)c1ccc(O)c(CN2C[C@@H](O)C[C@@H](OC)C2)c1

C18H28N2O4

MolWeight

336.2

TPSA

73.24

logP

1.41

QED

0.82

SAscore

3.12

Similarity

0.51

CCN(CC)C(=O)c1ccc(O)c(C(=O)N(C)C[C@H]2C[C@@H]2CO)c1

C18H26N2O4

MolWeight

334.19

TPSA

81.08

logP

1.39

QED

0.79

SAscore

3.19

Similarity

0.48

CCN(CC)C(=O)c1ccc(O)c(S(=O)(=O)N2CCOCC2)c1

C15H22N2O5S

MolWeight

342.12

TPSA

87.15

logP

1.38

QED

0.86

SAscore

2.18

Similarity

0.47

C16H23NO4

MolWeight

293.16

TPSA

59.0

logP

2.07

QED

0.91

SAscore

3.05

Similarity

0.46

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	223.27	???
Molecular Refractivity (MR)	61.91	???
Volume	216	???
Density	1.034	???
pKa	5.557	???
Check Acid	base	???
nHA	3	???
nHD	1	???
nRot	4	???
nRing	1	???
MaxRing	6	???
nHet	4	???
fChar	0	???
nRig	7	???
Flexibility	0.571	???
Stereo Centers	0	???
TPSA	49.77	???
logS	-2.063	???
logP	1.883	???
Medicinal Chemistry
QED	0.847	???
SAscore	1.765	???
SCscore	2.236	???
Fsp³	0.417	???
NPscore	-0.777	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	3 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	1 alert(s)	???
Absorption
Caco-2 Permeability	1.128	???
MDCK Permeability	-2.1e-06	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	77.242%	???
VD	0.504	???
BBB Penetration	+++	???
Fu	60.367%	???
Metabolism
CYP1A2 inhibitor	+	???
CYP1A2 substrate	-	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	++	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	-	???
Excretion
CL	1.513	???
T_1/2	0.935	???
Toxicity
hERG Blockers	--	???
H-HT	+	???
DILI	--	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	-	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	+++	???
Environmental Toxicity
Bioconcentration Factors	0.703	???
IGC₅₀	0.194	???
LC₅₀FM	3.75	???
LC₅₀DM	8.907	???
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	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???