Pangu Molecule Optimizer: C18H20ClN5O5

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.

Nc1nc(OCCc2ccc(Cl)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

Optimized 10

Nc1nc(OCCc2ccc(Cl)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

C19H22ClN5O6

MolWeight

451.13

TPSA

169.0

logP

0.74

QED

0.33

SAscore

3.78

Similarity

0.94

Nc1nc(OCCc2ccc(Cl)cc2)nc2c1ncn2[C@H]1[CH][C@@H](CO)O1

C17H17ClN5O3

MolWeight

374.1

TPSA

108.31

logP

2.21

QED

0.68

SAscore

3.61

Similarity

0.71

Nc1nc(OCCc2ccc(Cl)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]2CCC(F)(F)[C@H]21

C21H22ClF2N5O3

MolWeight

465.14

TPSA

108.31

logP

3.86

QED

0.57

SAscore

4.14

Similarity

0.71

Cc1nc(OCCc2ccc(Cl)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1C1CC1

C22H25ClN4O4

MolWeight

444.16

TPSA

102.52

logP

3.68

QED

0.58

SAscore

3.89

Similarity

0.7

Nc1nc(OCCc2ccc(Cl)cc2)nc2c1ncn2[C@@H]1C[C@H]1CO

C17H18ClN5O2

MolWeight

359.11

TPSA

99.08

logP

2.66

QED

0.7

SAscore

3.31

Similarity

0.69

Nc1nc(OCCc2ccc(Cl)cc2)nc2c1ncn2[C@H]1C[C@H](CO)C1

C18H20ClN5O2

MolWeight

373.13

TPSA

99.08

logP

3.1

QED

0.69

SAscore

2.59

Similarity

0.68

Nc1nc(OCCc2ccc(Cl)cc2)nc2c1ncn2[C@@H]1C[C@@H]2C[C@@H]21

C18H18ClN5O

MolWeight

355.12

TPSA

78.85

logP

3.64

QED

0.76

SAscore

3.52

Similarity

0.63

Nc1nc(OCCc2ccc(Cl)cc2)ncc1[C@@H]1O[C@H](CO)[C@@H]1O

C16H18ClN3O4

MolWeight

351.1

TPSA

110.72

logP

2.1

QED

0.71

SAscore

3.52

Similarity

0.61

CC(C)[C@H](CO)n1cnc2c(N)nc(OCCc3ccc(Cl)cc3)nc21

C18H22ClN5O2

MolWeight

375.15

TPSA

99.08

logP

3.43

QED

0.66

SAscore

3.01

Similarity

0.58

Oc1nc(OCCc2ccc(Cl)cc2)nc2c1ncn2[C@@H]1CCOC1

C17H17ClN4O3

MolWeight

360.1

TPSA

82.29

logP

3.14

QED

0.75

SAscore

3.13

Similarity

0.53

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	421.84	???
Molecular Refractivity (MR)	103.396	???
Volume	348	???
Density	1.212	???
pKa	3.914	???
Check Acid	base	???
nHA	10	???
nHD	4	???
nRot	6	???
nRing	4	???
MaxRing	9	???
nHet	11	???
fChar	0	???
nRig	21	???
Flexibility	0.286	???
Stereo Centers	4	???
TPSA	148.77	???
logS	-3.865	???
logP	0.295	???
Medicinal Chemistry
QED	0.44	???
SAscore	3.596	???
SCscore	3.671	???
Fsp³	0.389	???
NPscore	0.467	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	3 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	1 alert(s)	???
Absorption
Caco-2 Permeability	0.21	???
MDCK Permeability	2.5e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	--	???
F_30%	---	???
Distribution
PPB	73.879%	???
VD	9.306	???
BBB Penetration	--	???
Fu	19.659%	???
Metabolism
CYP1A2 inhibitor	--	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	--	???
CYP3A4 substrate	-	???
Excretion
CL	0.795	???
T_1/2	0.179	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	---	???
AMES Toxicity	--	???
FDAMDD	+++	???
Skin Sensitization	--	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.645	???
IGC₅₀	1.945	???
LC₅₀FM	4.464	???
LC₅₀DM	7.167	???
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	2 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	---	???