Pangu Molecule Optimizer: C15H19Cl2N3O4

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)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O

Optimized 10

CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1C1O[C@@H](CO)C(O)C1O

C15H19Cl2N3O4

MolWeight

375.08

TPSA

99.77

logP

1.92

QED

0.65

SAscore

3.73

Similarity

1.0

CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)C1O

C16H21Cl2N3O5

MolWeight

405.09

TPSA

120.0

logP

1.35

QED

0.52

SAscore

3.89

Similarity

0.93

CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H]1C1CC1

C17H21Cl2N3O2

MolWeight

369.1

TPSA

59.31

logP

4.03

QED

0.83

SAscore

3.86

Similarity

0.72

CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1C[C@H](O)[C@@H](CO)O1

C15H19Cl2N3O3

MolWeight

359.08

TPSA

79.54

logP

2.69

QED

0.78

SAscore

3.69

Similarity

0.71

CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1c1ccco1

C19H21Cl2N3O4

MolWeight

425.09

TPSA

92.68

logP

3.48

QED

0.58

SAscore

4.05

Similarity

0.7

CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1n1cc(CO)cn1

C20H25Cl2N5O5

MolWeight

485.12

TPSA

137.82

logP

2.12

QED

0.36

SAscore

4.34

Similarity

0.7

CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@H]1N1CCCCC1

C20H28Cl2N4O3

MolWeight

442.15

TPSA

82.78

logP

3.42

QED

0.66

SAscore

3.94

Similarity

0.68

CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1C1O[C@@H](O)[C@H](CO)N1O

C14H18Cl2N4O4

MolWeight

376.07

TPSA

103.01

logP

2.0

QED

0.65

SAscore

4.29

Similarity

0.67

CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1C[C@@H](CO)[C@@H]1O

C15H19Cl2N3O2

MolWeight

343.09

TPSA

70.31

logP

3.18

QED

0.8

SAscore

3.76

Similarity

0.67

CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1c1ccc(Cl)cc1

C21H22Cl3N3O3

MolWeight

469.07

TPSA

79.54

logP

4.68

QED

0.5

SAscore

3.86

Similarity

0.66

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	376.24	???
Molecular Refractivity (MR)	91.521	???
Volume	307	???
Density	1.226	???
pKa	6.133	???
Check Acid	base	???
nHA	7	???
nHD	4	???
nRot	4	???
nRing	3	???
MaxRing	9	???
nHet	9	???
fChar	0	???
nRig	15	???
Flexibility	0.267	???
Stereo Centers	4	???
TPSA	99.77	???
logS	-4.106	???
logP	1.775	???
Medicinal Chemistry
QED	0.649	???
SAscore	3.732	???
SCscore	4.331	???
Fsp³	0.533	???
NPscore	0.139	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
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	0.673	???
MDCK Permeability	-8.6e-06	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	84.122%	???
VD	2.742	???
BBB Penetration	---	???
Fu	37.831%	???
Metabolism
CYP1A2 inhibitor	++	???
CYP1A2 substrate	-	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	-	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	--	???
Excretion
CL	0.613	???
T_1/2	0.979	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	++	???
Skin Sensitization	-	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.896	???
IGC₅₀	1.989	???
LC₅₀FM	5.474	???
LC₅₀DM	9.027	???
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	3 alert(s)	???
Aquatic Toxicity Rule	1 alert(s)	???
NonBiodegradable Rule	2 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???