Pangu Molecule Optimizer: C16H20N2O

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.

C/C=C1\[C@@]2(C)C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2

$C/C=C1\[C@@]2(C)C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2$

Optimized 10

$C/C=C1\[C@@]2(C)Cc3[nH]c(=O)ccc3[C@]1(C)CC(OC)=C2N$

C17H22N2O2

MolWeight

286.38

TPSA

68.11

logP

2.36

QED

0.78

SAscore

5.22

Similarity

0.51

C/C=C1/[C@@]2(N)Cc3cccc(C)c3[C@]1(C)c1[nH]c(=O)ccc12

C19H20N2O

MolWeight

292.38

TPSA

58.88

logP

2.66

QED

0.73

SAscore

4.91

Similarity

0.49

C16H20N2O

MolWeight

256.35

TPSA

36.1

logP

3.05

QED

0.77

SAscore

4.11

Similarity

0.46

CC1=CC2(C)C=C(C)[C@](N)(C1)c1ccc(=O)[nH]c1C(O)=CCC2=O

C19H22N2O3

MolWeight

326.4

TPSA

96.18

logP

2.7

QED

0.64

SAscore

5.71

Similarity

0.44

$C/C=C\[C@]1(C)CC=C(C)C[C@@]1(N)c1ccc(=O)[nH]c1C#N$

C17H21N3O

MolWeight

283.38

TPSA

82.67

logP

2.72

QED

0.82

SAscore

4.61

Similarity

0.43

CC1=C[C@]2(C)CC(C)(C)C[C@@]2(N)c2ccc(=O)[nH]c2CC1=N

C18H25N3O

MolWeight

299.42

TPSA

82.73

logP

2.88

QED

0.69

SAscore

4.63

Similarity

0.42

C/C=C1/[C@@]2(N)CC(C)=C[C@]1(C)c1nc(=O)[nH]ccccn1C2=O

C17H20N4O2

MolWeight

312.37

TPSA

93.77

logP

1.6

QED

0.71

SAscore

5.83

Similarity

0.39

C/C=C1/[C@](N)(c2ccc3[nH]c(=O)ccc3c2)CC2NC(=O)C[C@@]12N

C18H20N4O2

MolWeight

324.38

TPSA

114.0

logP

0.62

QED

0.58

SAscore

4.45

Similarity

0.35

$C/C=C1\[C@]2(C)C=C(C)C[C@@]1(N)CC(=O)N2CC(F)(F)C#N$

C15H19F2N3O

MolWeight

295.33

TPSA

70.12

logP

2.13

QED

0.79

SAscore

5.68

Similarity

0.34

CC1=C2[C@H](C)n3nccc3CC2(C)c2ccc(=O)[nH]c21

C16H17N3O

MolWeight

267.33

TPSA

50.68

logP

2.43

QED

0.8

SAscore

4.35

Similarity

0.33

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	256.35	???
Molecular Refractivity (MR)	76.87	???
Volume	245	???
Density	1.046	???
pKa	8.827	???
Check Acid	base	???
nHA	2	???
nHD	2	???
nRot	0	???
nRing	3	???
MaxRing	12	???
nHet	3	???
fChar	0	???
nRig	17	???
Flexibility	0.0	???
Stereo Centers	2	???
TPSA	58.88	???
logS	-2.958	???
logP	2.388	???
Medicinal Chemistry
QED	0.7	???
SAscore	5.241	???
SCscore	3.52	???
Fsp³	0.438	???
NPscore	1.381	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	0 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	1.343	???
MDCK Permeability	-3.5e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	57.324%	???
VD	2.678	???
BBB Penetration	++	???
Fu	53.995%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	--	???
CYP3A4 substrate	-	???
Excretion
CL	2.334	???
T_1/2	0.528	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	+	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	++	???
Carcinogencity	++	???
Eye Corrosion	---	???
Eye Irritation	-	???
Environmental Toxicity
Bioconcentration Factors	0.816	???
IGC₅₀	0.18	???
LC₅₀FM	4.785	???
LC₅₀DM	9.618	???
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	0 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	---	???