Pangu Molecule Optimizer: C21H31N7O

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.

CC[C@H](Nc1nc(NCc2cnc(C)cc2C)c2ncn(C(C)C)c2n1)[C@@H](C)O

Optimized 10

CC[C@H](Nc1nc(NCc2cnc(C)cc2C)cn(C(C)C)c1=O)[C@@H](C)O

C20H31N5O2

MolWeight

373.25

TPSA

92.07

logP

2.29

QED

0.66

SAscore

3.73

Similarity

0.65

CC[C@H](Nc1nc(NCc2cnc(C)cc2C)c2nc3n(c2n1)CC(=O)N(C)C3=O)C(C)O

C22H28N8O3

MolWeight

452.23

TPSA

138.16

logP

1.39

QED

0.46

SAscore

3.96

Similarity

0.61

CC[C@H](Nc1ncc(N=CN(C)C)c(NCc2cnc(C)cc2C)n1)[C@@H](C)O

C20H31N7O

MolWeight

385.26

TPSA

98.56

logP

1.47

QED

0.45

SAscore

3.89

Similarity

0.6

CC[C@H](Nc1nc(NCc2ccc(C)cc2C)c2ncn(C)c2n1)C(C)C

C21H30N6

MolWeight

366.25

TPSA

67.66

logP

4.56

QED

0.65

SAscore

3.03

Similarity

0.6

CC[C@H](Nc1nc(NCc2cnc(C)cc2C)c2ncn(C(C)C)c2c1N)C(=O)O

C21H29N7O2

MolWeight

411.24

TPSA

130.98

logP

2.16

QED

0.44

SAscore

3.49

Similarity

0.59

CC[C@H](NC1=NC(NCc2cnc(C)cc2C)=c2ncn([C@@H](C)O)c2=C(C)N1)[C@@H](C)O

C22H33N7O2

MolWeight

427.27

TPSA

119.62

logP

0.24

QED

0.43

SAscore

4.69

Similarity

0.57

CC[CH]Nc1nc(NCc2cnc(C)cc2C)c2ncn(C(C)C)c(=O)c2c1C

C22H29N6O

MolWeight

393.24

TPSA

84.73

logP

3.79

QED

0.62

SAscore

3.37

Similarity

0.55

CC[C@H](Nc1nc(NCc2cnc(C)cc2C)c2nc3n(c2n1)-c1cnn(C)c1C3)[C@@H](C)OC

C24H31N9O

MolWeight

461.27

TPSA

107.6

logP

2.88

QED

0.36

SAscore

4.19

Similarity

0.54

CC[C@H](Nc1nc(NCc2cnc(C)cc2C)c2cnn(C)c2n1)C(=O)O

C18H23N7O2

MolWeight

369.19

TPSA

117.85

logP

2.26

QED

0.58

SAscore

3.16

Similarity

0.53

CC[C@H](NC1=NC(NCc2cnc(C)cc2C)=CN=CN1C)[C@@H](C)O

C18H28N6O

MolWeight

344.23

TPSA

85.14

logP

1.39

QED

0.73

SAscore

4.35

Similarity

0.52

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	397.53	???
Molecular Refractivity (MR)	116.128	???
Volume	382	???
Density	1.041	???
pKa	5.774	???
Check Acid	base	???
nHA	8	???
nHD	3	???
nRot	8	???
nRing	3	???
MaxRing	9	???
nHet	8	???
fChar	0	???
nRig	16	???
Flexibility	0.5	???
Stereo Centers	2	???
TPSA	100.78	???
logS	-4.613	???
logP	3.602	???
Medicinal Chemistry
QED	0.534	???
SAscore	3.625	???
SCscore	4.659	???
Fsp³	0.524	???
NPscore	-0.728	???
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	0.681	???
MDCK Permeability	2.3e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	86.892%	???
VD	2.319	???
BBB Penetration	+	???
Fu	9.592%	???
Metabolism
CYP1A2 inhibitor	-	???
CYP1A2 substrate	--	???
CYP2C9 inhibitor	--	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	++	???
CYP3A4 substrate	++	???
Excretion
CL	1.048	???
T_1/2	0.525	???
Toxicity
hERG Blockers	--	???
H-HT	-	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	+	???
Skin Sensitization	--	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	1.77	???
IGC₅₀	2.19	???
LC₅₀FM	6.373	???
LC₅₀DM	8.563	???
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	1 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	2 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	---	???