Pangu Molecule Optimizer: C14H21FN4O

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.

CN(C)c1ccnc([O:1]C[C@@]23CCCN2C[C@H](F)C3)n1

Optimized 10

CN(C)c1ccnc(OC[C@@]23CCC[C@H]2CS(=O)(=O)C3)n1

C14H21N3O3S

MolWeight

311.41

TPSA

72.39

logP

1.14

QED

0.83

SAscore

4.05

Similarity

0.51

CN(C)c1ccnc(CN2CCC[C@@]23CO[C@H](F)C3)n1

C14H21FN4O

MolWeight

280.35

TPSA

41.49

logP

1.59

QED

0.84

SAscore

4.65

Similarity

0.48

CN(C)c1ccnc(OC[C@H]2CCCN2C[C@H]2CCOC2)n1

C16H26N4O2

MolWeight

306.41

TPSA

50.72

logP

1.42

QED

0.79

SAscore

3.49

Similarity

0.44

C15H26N4O3

MolWeight

310.4

TPSA

70.95

logP

0.4

QED

0.81

SAscore

3.74

Similarity

0.43

CN(C)c1ccnc(CN2CCCN3C[C@@]2(C)CC[C@H]3F)n1

C16H26FN5

MolWeight

307.42

TPSA

35.5

logP

1.9

QED

0.8

SAscore

5.02

Similarity

0.42

COC(=O)c1ccc(OC[C@@]23CCCN2CC[C@H](F)C3)nc1

C16H21FN2O3

MolWeight

308.35

TPSA

51.66

logP

2.21

QED

0.8

SAscore

3.62

Similarity

0.41

CN(C)c1ccnc(CN2C[C@@H]3CCCC[C@@]3(F)C2(F)F)n1

C15H21F3N4

MolWeight

314.35

TPSA

32.26

logP

2.85

QED

0.8

SAscore

4.17

Similarity

0.4

CN(C)c1ccnc(CN=C(O)C[C@@]23CCCN2C(=O)CC3)n1

C16H23N5O2

MolWeight

317.39

TPSA

81.92

logP

1.54

QED

0.66

SAscore

3.96

Similarity

0.4

C15H20FN3OS

MolWeight

309.41

TPSA

36.44

logP

2.19

QED

0.8

SAscore

3.9

Similarity

0.38

CC=Cc1nc(OC[C@@]23CCCN(CC2)C3(F)F)ncc1OC

C16H21F2N3O2

MolWeight

325.36

TPSA

47.48

logP

2.98

QED

0.78

SAscore

5.04

Similarity

0.33

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	280.35	???
Molecular Refractivity (MR)	74.905	???
Volume	258	???
Density	1.087	???
pKa	8.136	???
Check Acid	base	???
nHA	5	???
nHD	0	???
nRot	4	???
nRing	3	???
MaxRing	8	???
nHet	6	???
fChar	0	???
nRig	15	???
Flexibility	0.267	???
Stereo Centers	2	???
TPSA	41.49	???
logS	-1.927	???
logP	1.498	???
Medicinal Chemistry
QED	0.836	???
SAscore	4.107	???
SCscore	4.316	???
Fsp³	0.714	???
NPscore	-0.698	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	2 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	1.295	???
MDCK Permeability	-1.2e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	64.810%	???
VD	2.06	???
BBB Penetration	+++	???
Fu	74.068%	???
Metabolism
CYP1A2 inhibitor	++	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	1.627	???
T_1/2	0.919	???
Toxicity
hERG Blockers	-	???
H-HT	+	???
DILI	---	???
AMES Toxicity	+++	???
FDAMDD	+++	???
Skin Sensitization	++	???
Carcinogencity	++	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.673	???
IGC₅₀	-1.311	???
LC₅₀FM	4.019	???
LC₅₀DM	10.377	???
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	4 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	0 alert(s)	???
Aquatic Toxicity Rule	1 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	--	???