Pangu Molecule Optimizer: C20H13Cl2N5O2

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.

N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4nc(N)ccc34)ccc2Cl)c1

Optimized 10

N#Cc1cc(Cl)cc(Oc2cc(OCC(O)=Nc3n[nH]c4nc(N)ccc34)ccc2Cl)c1

C21H14Cl2N6O3

MolWeight

468.05

TPSA

142.43

logP

4.57

QED

0.26

SAscore

3.13

Similarity

0.78

N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4cc(Cl)ccc34)ccc2Cl)c1

C21H12Cl3N3O2

MolWeight

443.0

TPSA

70.93

logP

6.21

QED

0.37

SAscore

2.59

Similarity

0.75

N#Cc1cc(Cl)cc(Oc2cc(OCC3=NNc4nc(N)ccc4N3CCN)ccc2Cl)c1

C22H19Cl2N7O2

MolWeight

483.1

TPSA

134.81

logP

4.06

QED

0.45

SAscore

3.25

Similarity

0.65

Cc1c(Cl)cc(N)nc[nH]nc1COc1ccc(N)c(Oc2cc(Cl)cc(C#N)c2)c1

C21H18Cl2N6O2

MolWeight

456.09

TPSA

135.86

logP

4.79

QED

0.46

SAscore

3.54

Similarity

0.62

N#Cc1cc(Cl)cc(Oc2cc(OCC3=NNC4=NC(N)=CC(O)=C3C4)ccc2Cl)c1

C21H15Cl2N5O3

MolWeight

455.06

TPSA

125.25

logP

4.7

QED

0.61

SAscore

4.27

Similarity

0.58

N#Cc1ccc2c(Oc3cccc(OCc4n[nH]c5nc(N)ccc45)c3)n[nH]c2c1

C21H15N7O2

MolWeight

397.13

TPSA

138.52

logP

3.78

QED

0.41

SAscore

2.93

Similarity

0.57

N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4c(Cl)c(C#N)ccc34)ccc2N)n1

C21H12Cl2N6O2

MolWeight

450.04

TPSA

133.63

logP

4.7

QED

0.41

SAscore

3.2

Similarity

0.54

C15H11ClN4O

MolWeight

298.06

TPSA

87.72

logP

3.23

QED

0.78

SAscore

2.6

Similarity

0.54

N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c(=O)cc3N)ccc2N=O)n1

C17H11ClN6O4

MolWeight

398.05

TPSA

156.34

logP

2.96

QED

0.6

SAscore

3.3

Similarity

0.47

N#Cc1cc(Cl)cc(Oc2cccc(OCc3n[nH]c(N)n3)c2)c1Cl

C16H11Cl2N5O2

MolWeight

375.03

TPSA

109.84

logP

3.73

QED

0.7

SAscore

2.79

Similarity

0.47

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	426.26	???
Molecular Refractivity (MR)	110.326	???
Volume	339	???
Density	1.257	???
pKa	5.796	???
Check Acid	base	???
nHA	6	???
nHD	2	???
nRot	5	???
nRing	4	???
MaxRing	9	???
nHet	9	???
fChar	0	???
nRig	23	???
Flexibility	0.217	???
Stereo Centers	0	???
TPSA	109.84	???
logS	-5.792	???
logP	5.09	???
Medicinal Chemistry
QED	0.46	???
SAscore	2.768	???
SCscore	4.341	???
Fsp³	0.05	???
NPscore	-1.265	???
Lipinski Rule	Rejected	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.57	???
MDCK Permeability	1.4e-05	???
Pgp-inhibitor	+++	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	95.734%	???
VD	8.256	???
BBB Penetration	---	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	+++	???
CYP1A2 substrate	++	???
CYP2C9 inhibitor	++	???
CYP2C9 substrate	-	???
CYP3A4 inhibitor	-	???
CYP3A4 substrate	+++	???
Excretion
CL	0.812	???
T_1/2	0.988	???
Toxicity
hERG Blockers	+++	???
H-HT	+	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	--	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	--	???
Environmental Toxicity
Bioconcentration Factors	2.471	???
IGC₅₀	2.665	???
LC₅₀FM	6.243	???
LC₅₀DM	7.876	???
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	1 alert(s)	???
Skin Sensitization Rule	3 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	---	???