Pangu Molecule Optimizer: C20H12Cl2N4O2

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]c4ncccc34)ccc2Cl)c1

Optimized 10

C20H16Cl2N4O2

MolWeight

414.07

TPSA

86.05

logP

4.61

QED

0.46

SAscore

2.58

Similarity

0.8

N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4ncccc34)ccc2Cl)n1

C19H11Cl2N5O2

MolWeight

411.03

TPSA

96.71

logP

4.62

QED

0.5

SAscore

2.87

Similarity

0.76

N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4ncccc34)ccn2)c1

C19H12ClN5O2

MolWeight

377.07

TPSA

96.71

logP

3.93

QED

0.56

SAscore

2.76

Similarity

0.76

N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4ncccc34)ccc2Oc2ncccn2)c1

C24H15ClN6O3

MolWeight

470.09

TPSA

118.83

logP

4.84

QED

0.33

SAscore

2.86

Similarity

0.71

C14H9ClN4O

MolWeight

284.05

TPSA

74.59

logP

2.88

QED

0.8

SAscore

2.58

Similarity

0.7

N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]ccc3=O)ccc2Cl)c1

C18H11Cl2N3O3

MolWeight

387.02

TPSA

88.0

logP

4.11

QED

0.7

SAscore

2.77

Similarity

0.68

N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c(Cl)c3Oc3ncccc3Cl)ccc2N)c1

C22H14Cl3N5O3

MolWeight

501.02

TPSA

119.07

logP

5.71

QED

0.28

SAscore

2.99

Similarity

0.67

N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]cnc(Cl)cc(Cl)c3O)ccc2Cl)c1

C20H12Cl4N4O3

MolWeight

495.97

TPSA

104.05

logP

5.92

QED

0.42

SAscore

3.49

Similarity

0.63

N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c(Oc4ncnc5ccccc45)n3)ccc2Cl)c1

C24H14Cl2N6O3

MolWeight

504.05

TPSA

118.83

logP

5.44

QED

0.28

SAscore

2.98

Similarity

0.61

N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4nccnc34)ccn2)c1

C18H11ClN6O2

MolWeight

378.06

TPSA

109.6

logP

3.5

QED

0.56

SAscore

2.94

Similarity

0.58

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	411.25	???
Molecular Refractivity (MR)	105.914	???
Volume	330	???
Density	1.246	???
pKa	5.319	???
Check Acid	base	???
nHA	5	???
nHD	1	???
nRot	5	???
nRing	4	???
MaxRing	9	???
nHet	8	???
fChar	0	???
nRig	23	???
Flexibility	0.217	???
Stereo Centers	0	???
TPSA	83.82	???
logS	-5.489	???
logP	5.508	???
Medicinal Chemistry
QED	0.468	???
SAscore	2.622	???
SCscore	4.187	???
Fsp³	0.05	???
NPscore	-1.627	???
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	0.573	???
MDCK Permeability	2.0e-05	???
Pgp-inhibitor	+++	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	90.957%	???
VD	6.805	???
BBB Penetration	---	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	+++	???
CYP1A2 substrate	++	???
CYP2C9 inhibitor	+++	???
CYP2C9 substrate	+	???
CYP3A4 inhibitor	-	???
CYP3A4 substrate	++	???
Excretion
CL	0.779	???
T_1/2	0.855	???
Toxicity
hERG Blockers	+++	???
H-HT	-	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	--	???
Carcinogencity	---	???
Eye Corrosion	---	???
Eye Irritation	--	???
Environmental Toxicity
Bioconcentration Factors	2.637	???
IGC₅₀	2.559	???
LC₅₀FM	6.375	???
LC₅₀DM	7.962	???
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	0 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	--	???