Pangu Molecule Optimizer: C23H20F2N6

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.

CCNCc1cncc(-c2ccc3[nH]nc(-c4nc5c(F)cc(F)cc5[nH]4)c3c2)c1C

Optimized 10

CCNCc1cncc(-c2ccc3[nH]nc(-c4ncc(F)cc4F)c3c2)c1C

C21H19F2N5

MolWeight

379.16

TPSA

66.49

logP

3.79

QED

0.54

SAscore

2.82

Similarity

0.72

CCNCc1cncc(CC=Cc2cc(-c3nc4c(F)cc(F)cc4[nH]3)n[nH]2)c1C

C22H22F2N6

MolWeight

408.19

TPSA

82.28

logP

3.8

QED

0.43

SAscore

3.33

Similarity

0.59

CCNCc1cncc(C2C=C3NN=C(c4nc5c(F)cc(F)cc5[nH]4)N3N2C)c1C

C21H22F2N8

MolWeight

424.19

TPSA

84.47

logP

2.57

QED

0.58

SAscore

4.12

Similarity

0.54

CCNCc1cncc(-c2nc3c(F)cc(C(C)C)cc3[nH]2)c1C

C19H23FN4

MolWeight

326.19

TPSA

53.6

logP

4.24

QED

0.73

SAscore

2.74

Similarity

0.53

C14H13F2N5

MolWeight

289.11

TPSA

66.49

logP

2.33

QED

0.77

SAscore

2.71

Similarity

0.51

CCNCc1cncc(CC=Cc2cc(-c3nc4c(F)cc(F)cc4[nH]3)n[nH]2)n1

C20H19F2N7

MolWeight

395.17

TPSA

95.17

logP

2.63

QED

0.45

SAscore

3.33

Similarity

0.49

CCNCc1cncc(CC2=CNC(c3nc4c(F)cc(F)cc4[nH]3)=NC2)c1

C20H20F2N6

MolWeight

382.17

TPSA

77.99

logP

2.54

QED

0.61

SAscore

3.32

Similarity

0.49

CCNCc1cncc(C2C=Cc3[nH]nc(-c4nc5c(F)cc(F)cc5c(C(F)(F)F)c4C)c32)c1C

C26H22F5N5

MolWeight

499.18

TPSA

66.49

logP

5.56

QED

0.32

SAscore

4.07

Similarity

0.48

CCNCc1cncc(-c2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)n1

C20H18FN5

MolWeight

347.15

TPSA

66.49

logP

3.94

QED

0.57

SAscore

2.4

Similarity

0.47

CCNCc1cncc(-c2ccc3[nH]nc(-c4ccccc4F)c3c2C)c1

C22H21FN4

MolWeight

360.18

TPSA

53.6

logP

4.58

QED

0.53

SAscore

2.54

Similarity

0.44

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	418.45	???
Molecular Refractivity (MR)	116.446	???
Volume	358	???
Density	1.169	???
pKa	5.965	???
Check Acid	base	???
nHA	4	???
nHD	3	???
nRot	5	???
nRing	5	???
MaxRing	9	???
nHet	8	???
fChar	0	???
nRig	26	???
Flexibility	0.192	???
Stereo Centers	0	???
TPSA	82.28	???
logS	-5.096	???
logP	4.864	???
Medicinal Chemistry
QED	0.381	???
SAscore	2.919	???
SCscore	4.989	???
Fsp³	0.174	???
NPscore	-0.943	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
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	0.36	???
MDCK Permeability	1.9e-05	???
Pgp-inhibitor	+++	???
Pgp-substrate	--	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	86.519%	???
VD	3.459	???
BBB Penetration	--	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	+	???
CYP1A2 substrate	++	???
CYP2C9 inhibitor	++	???
CYP2C9 substrate	+	???
CYP3A4 inhibitor	+++	???
CYP3A4 substrate	-	???
Excretion
CL	1.103	???
T_1/2	0.879	???
Toxicity
hERG Blockers	+++	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	-	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	1.775	???
IGC₅₀	2.546	???
LC₅₀FM	6.267	???
LC₅₀DM	8.08	???
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	3 alert(s)	???
NonGenotoxic Carcinogenicity Rule	1 alert(s)	???
Skin Sensitization Rule	1 alert(s)	???
Aquatic Toxicity Rule	1 alert(s)	???
NonBiodegradable Rule	2 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???