TCMPGID49123
BASIC INFORMATION
Ingredient name:
floribundine
Source database:
HERB2.0,TCMID,TCMSID
Canonical SMILES:
CN1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)O
Isomeric SMILES:
O(c1c2c3[C@@H](N(CCc3cc1O)C)Cc1c2cccc1)C
InChI:
InChI=1S/C18H19NO2/c1-19-8-7-12-10-15(20)18(21-2)17-13-6-4-3-5-11(13)9-14(19)16(12)17/h3-6,10,14,20H,7-9H2,1-2H3
InChIKey:
AKXOIHNFHOEPHN-UHFFFAOYSA-N
IUPAC name:
(6aR)-1-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2-ol
Molecular formula:
Molecular weight:
281.355
Physicochemical property:
LogS = -2.111, LogD = 2.916, LogP = 2.946
Structure
CROSS REFERENCES
MEDICINAL CHEMISTRY
QED:
0.871
SAscore:
2.947
Fsp3:
0.333
MCE-18:
70.0
NPscore:
1.627
Lipinski Rule:
Accepted
Pfizer Rule:
Accepted
GSK Rule:
Accepted
Golden Triangle:
Accepted
PAINS:
0 alert(s)
ALARM NMR Rule:
1 alert(s)
BMS Rule:
0 alert(s)
Chelator Rule:
1 alert(s)
ADMET PROPERTIES
Absorption
Caco-2 Permeability:
-4.768
MDCK Permeability:
2.082762512145564e-05
Pgp-inhibitor:
0.083
Pgp-substrate:
0.962
F20%:
0.127
F30%:
0.012
HIA:
0.004
Distribution
PPB:
71.52487182617188%
BBB Penetration:
0.998
VD:
2.229
Fu:
14.678997039794922%
Metabolism
CYP1A2 inhibitor:
0.863
CYP1A2 substrate:
0.95
CYP2C19 inhibitor:
0.115
CYP2C19 substrate:
0.918
CYP2C9 inhibitor:
0.023
CYP2C9 substrate:
0.661
CYP2D6 inhibitor:
0.731
CYP2D6 substrate:
0.92
CYP3A4 inhibitor:
0.101
CYP3A4 substrate:
0.891
Excretion
CL:
15.199
T1/2:
0.269
Toxicity
hERG Blockers:
0.546
H-HT:
0.209
DILI:
0.408
AMES Toxicity:
0.771
Rat Oral Acute Toxicity:
0.916
FDAMDD:
0.952
Skin Sensitization:
0.606
Carcinogencity:
0.127
Eye Corrosion:
0.004
Eye Irritation:
0.015
Respiratory Toxicity:
0.938
Environmental Toxicity
Bioconcentration Factors:
1.759
IGC50:
4.441
LC50FM:
6.12
LC50DM:
6.569
Tox21 Pathway
NR-AR:
0.203
NR-AR-LBD:
0.072
NR-AhR:
0.889
NR-Aromatase:
0.02
NR-ER:
0.294
NR-ER-LBD:
0.02
NR-PPAR-gamma:
0.016
SR-ARE:
0.454
SR-ATAD5:
0.013
SR-HSE:
0.049
SR-MMP:
0.536
SR-p53:
0.549
Toxicophore Rules
Acute Toxicity Rule:
0 alert(s)
Genotoxic Carcinogenicity Rule:
3 alert(s)
NonGenotoxic Carcinogenicity Rule:
1 alert(s)
Skin Sensitization Rule:
4 alert(s)
NonBiodegradable Rule:
0 alert(s)
SureChEMBL Rule:
0 alert(s)
Related Herbs
Dev Tool
|
|
|
|
|
|
|
|
|
|
