Pangu Molecule Optimizer: C16H17BrN2

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.

CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1

Optimized 10

CN(C)C/C=C(/c1ccc(Br)cc1)P(=O)(O)c1cccnc1

C16H18BrN2O2P

MolWeight

380.03

TPSA

53.43

logP

2.4

QED

0.81

SAscore

3.42

Similarity

0.67

$CN(C)C/C=C(\c1cccnc1)c1ccc(-c2ccc(Br)cc2)s1$

C20H19BrN2S

MolWeight

398.05

TPSA

16.13

logP

5.6

QED

0.56

SAscore

2.51

Similarity

0.66

C14H16BrN3

MolWeight

305.05

TPSA

31.92

logP

3.26

QED

0.94

SAscore

2.69

Similarity

0.64

C15H16BrNS

MolWeight

321.02

TPSA

3.24

logP

4.93

QED

0.8

SAscore

2.36

Similarity

0.64

C17H16BrN3

MolWeight

341.05

TPSA

39.92

logP

3.59

QED

0.85

SAscore

2.58

Similarity

0.64

CN(C)C/C=C(/c1ccc(Br)cc1)c1ccc(-c2ccc[nH]2)nc1

C20H20BrN3

MolWeight

381.08

TPSA

31.92

logP

4.78

QED

0.69

SAscore

2.63

Similarity

0.62

C18H21BrN2O

MolWeight

360.08

TPSA

35.5

logP

3.75

QED

0.77

SAscore

2.36

Similarity

0.59

C17H17BrN4

MolWeight

356.06

TPSA

33.43

logP

3.29

QED

0.72

SAscore

2.72

Similarity

0.58

CN(C)C/C=C(/c1ccc(Br)cc1)c1ccc(-c2nn[nH]n2)nc1

C17H17BrN6

MolWeight

384.07

TPSA

70.59

logP

2.84

QED

0.73

SAscore

2.64

Similarity

0.58

CN(C)C/C=C(/c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cn1

C16H16BrN3O2

MolWeight

361.04

TPSA

59.27

logP

3.44

QED

0.6

SAscore

2.49

Similarity

0.58

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	317.23	???
Molecular Refractivity (MR)	84.012	???
Volume	257	???
Density	1.234	???
pKa	3.73	???
Check Acid	base	???
nHA	2	???
nHD	0	???
nRot	4	???
nRing	2	???
MaxRing	6	???
nHet	3	???
fChar	0	???
nRig	13	???
Flexibility	0.308	???
Stereo Centers	0	???
TPSA	16.13	???
logS	-4.409	???
logP	3.837	???
Medicinal Chemistry
QED	0.852	???
SAscore	2.239	???
SCscore	2.771	???
Fsp³	0.188	???
NPscore	-0.698	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Accepted	???
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	1.385	???
MDCK Permeability	3.0e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	90.962%	???
VD	2.173	???
BBB Penetration	+++	???
Fu	31.773%	???
Metabolism
CYP1A2 inhibitor	-	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	+	???
CYP3A4 inhibitor	-	???
CYP3A4 substrate	--	???
Excretion
CL	0.947	???
T_1/2	0.0	???
Toxicity
hERG Blockers	+++	???
H-HT	+	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	--	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	-	???
Environmental Toxicity
Bioconcentration Factors	2.504	???
IGC₅₀	1.587	???
LC₅₀FM	5.134	???
LC₅₀DM	8.809	???
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	---	???