Pangu Molecule Optimizer: C14H20FN5O

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.

CCCC[C@@](C)(CO)Nc1nc(N)nc2cc(F)cnc12

Optimized 10

CCCC[C@@](C)(CO)NC(=O)c1nc(N)nc2cc(F)cnc12

C15H20FN5O2

MolWeight

321.16

TPSA

114.02

logP

1.09

QED

0.74

SAscore

3.33

Similarity

0.73

CCCC[C@@](C)(CO)Nc1nc(N)nc(N)c1-c1ccnc2cc(F)cnc12

C19H24FN7O

MolWeight

385.2

TPSA

135.86

logP

2.18

QED

0.49

SAscore

3.54

Similarity

0.66

CCCC[C@@](C)(CO)Nc1nc(N)nc2cc(F)cc(F)c2c1=O

C16H20F2N4O2

MolWeight

338.16

TPSA

101.13

logP

2.19

QED

0.75

SAscore

3.41

Similarity

0.64

C14H21N5O

MolWeight

275.17

TPSA

96.95

logP

1.65

QED

0.75

SAscore

3.18

Similarity

0.63

CCCC[C@@](C)(CO)Nc1nc(N)nc(C)c1Nc1ccc2ncc(F)cc2n1

C20H26FN7O

MolWeight

399.22

TPSA

121.87

logP

3.35

QED

0.45

SAscore

3.46

Similarity

0.6

CCCC[C@@](C)(CO)Nc1nc(N)nc2cc(F)c(-c3ccccc3)nc12

C20H24FN5O

MolWeight

369.2

TPSA

96.95

logP

3.83

QED

0.59

SAscore

3.15

Similarity

0.6

C13H20FN5O

MolWeight

281.17

TPSA

88.47

logP

1.96

QED

0.75

SAscore

3.61

Similarity

0.57

CCCC[C@@](C)(CO)Nc1nc(N)nc2c1nnn2-c1cc(F)cc(F)c1

C17H21F2N7O

MolWeight

377.18

TPSA

114.77

logP

2.91

QED

0.58

SAscore

3.39

Similarity

0.56

C12H20FN5O2

MolWeight

285.16

TPSA

127.15

logP

0.57

QED

0.54

SAscore

3.46

Similarity

0.56

CCCC[C@@](C)(CO)NC1=NC(N)=Nc2cc(F)cnc2N1CC

C16H25FN6O

MolWeight

336.21

TPSA

99.13

logP

1.56

QED

0.74

SAscore

3.86

Similarity

0.53

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	293.35	???
Molecular Refractivity (MR)	80.342	???
Volume	269	???
Density	1.091	???
pKa	8.271	???
Check Acid	base	???
nHA	6	???
nHD	3	???
nRot	6	???
nRing	2	???
MaxRing	10	???
nHet	7	???
fChar	0	???
nRig	11	???
Flexibility	0.545	???
Stereo Centers	1	???
TPSA	96.95	???
logS	-3.303	???
logP	2.099	???
Medicinal Chemistry
QED	0.754	???
SAscore	3.318	???
SCscore	3.911	???
Fsp³	0.5	???
NPscore	-0.657	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
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	0.925	???
MDCK Permeability	7.0e-06	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	74.865%	???
VD	2.84	???
BBB Penetration	-	???
Fu	45.310%	???
Metabolism
CYP1A2 inhibitor	+	???
CYP1A2 substrate	-	???
CYP2C9 inhibitor	--	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	--	???
CYP3A4 substrate	--	???
Excretion
CL	0.747	???
T_1/2	0.789	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	+++	???
FDAMDD	++	???
Skin Sensitization	+	???
Carcinogencity	++	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.727	???
IGC₅₀	1.342	???
LC₅₀FM	4.712	???
LC₅₀DM	9.802	???
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	2 alert(s)	???
Aquatic Toxicity Rule	1 alert(s)	???
NonBiodegradable Rule	4 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???