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.

Oc1ccc([C@@H](O)[C@@H]2CCCCN2)cc1O

Optimized 10

Oc1ccc([C@@H]([C@@H](O)[C@@H]2CCCCN2)N2CCCCC2)cc1O

C18H28N2O3

MolWeight

320.21

TPSA

75.96

logP

2.35

QED

0.64

SAscore

3.57

Similarity

0.59

COc1cc([C@@H](O)c2ccc([C@@H](O)[C@@H]3CCCCN3)cc2O)ccc1O

C20H25NO5

MolWeight

359.17

TPSA

102.18

logP

1.97

QED

0.56

SAscore

3.5

Similarity

0.57

Oc1ccc([C@H](c2ccc(O)c(O)c2)[C@@H]2CCCCN2)c(O)c1

C18H21NO4

MolWeight

315.15

TPSA

92.95

logP

2.91

QED

0.56

SAscore

3.35

Similarity

0.57

O=C1[C@H]([C@H](O)c2ccc(O)c(O)c2)CCCN1[C@@H]1CCCCN1

C17H24N2O4

MolWeight

320.17

TPSA

93.03

logP

0.4

QED

0.63

SAscore

3.77

Similarity

0.57

Oc1ccnc(OOc2cc([C@@H](O)[C@@H]3CCCCN3)ccc2O)c1

C17H20N2O5

MolWeight

332.14

TPSA

104.07

logP

1.39

QED

0.49

SAscore

3.8

Similarity

0.56

Oc1ccc([C@@H](O)[C@@H]2CC3CC[C@@H]2NC3)cc1O

C14H19NO3

MolWeight

249.14

TPSA

72.72

logP

1.7

QED

0.6

SAscore

4.63

Similarity

0.55

Oc1ccc([C@@H](O)[C@@H]2CCCCN2[C@@H]2CCNC2)cc1O

C16H24N2O3

MolWeight

292.18

TPSA

75.96

logP

0.75

QED

0.63

SAscore

3.59

Similarity

0.54

Oc1ccc([C@@H](O)[C@@H]2CCCCN2)c2[nH]ccc12

C14H18N2O2

MolWeight

246.14

TPSA

68.28

logP

1.23

QED

0.66

SAscore

3.56

Similarity

0.54

O=C([C@@H]1CCCCN1)N1CCC[C@@H]([C@H](O)c2ccc(O)c(O)c2)CC1

C19H28N2O4

MolWeight

348.2

TPSA

93.03

logP

1.51

QED

0.63

SAscore

3.38

Similarity

0.53

C14H19NO3

MolWeight

249.14

TPSA

61.72

logP

0.98

QED

0.74

SAscore

3.64

Similarity

0.52

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	223.27	???
Molecular Refractivity (MR)	60.373	???
Volume	209	???
Density	1.068	???
pKa	9.099	???
Check Acid	base	???
nHA	4	???
nHD	4	???
nRot	2	???
nRing	2	???
MaxRing	6	???
nHet	4	???
fChar	0	???
nRig	12	???
Flexibility	0.167	???
Stereo Centers	2	???
TPSA	72.72	???
logS	-1.361	???
logP	1.273	???
Medicinal Chemistry
QED	0.57	???
SAscore	3.162	???
SCscore	3.232	???
Fsp³	0.5	???
NPscore	1.336	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	1 alert(s)	???
ALARM NMR Rule	2 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	1 alert(s)	???
Absorption
Caco-2 Permeability	0.666	???
MDCK Permeability	-1.7e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	46.079%	???
VD	1.625	???
BBB Penetration	--	???
Fu	89.877%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	--	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	-	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	1.344	???
T_1/2	0.157	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	--	???
Skin Sensitization	++	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	+	???
Environmental Toxicity
Bioconcentration Factors	0.276	???
IGC₅₀	1.12	???
LC₅₀FM	4.227	???
LC₅₀DM	10.364	???
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	5 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???