TCMPGID43221
BASIC INFORMATION
Ingredient name:
2,8-dihydroxy-3-methoxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
Source database:
HERB2.0
Canonical SMILES:
CC1=CC2=C(C(=C1)O)C(=C(C(=C2C(C)C)OC)O)C=O
Isomeric SMILES:
CC1=CC2=C(C(=C1)O)C(=C(C(=C2C(C)C)OC)O)C=O
InChI:
InChI=1S/C16H18O4/c1-8(2)13-10-5-9(3)6-12(18)14(10)11(7-17)15(19)16(13)20-4/h5-8,18-19H,1-4H3
InChIKey:
XOXRFBVTHNRDNY-UHFFFAOYSA-N
IUPAC name:
2,8-dihydroxy-3-methoxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
Molecular formula:
Molecular weight:
274.31
Physicochemical property:
LogS = -4.105, LogD = 3.288, LogP = 4.413
Structure
CROSS REFERENCES
PubChem CID:
CAS ID:
NA
ChEMBL ID:
NA
SymMap ID:
NA
NPASS ID:
NA
TCMID ID:
NA
TCMSP ID:
NA
TM-MC ID:
NA
HIT ID:
NA
TCM-ID ID:
NA
Drug Bank ID:
NA
HERB ID:
MEDICINAL CHEMISTRY
QED:
0.841
SAscore:
2.872
Fsp3:
0.312
MCE-18:
15.0
NPscore:
1.415
Lipinski Rule:
Accepted
Pfizer Rule:
Rejected
GSK Rule:
Rejected
Golden Triangle:
Accepted
PAINS:
0 alert(s)
ALARM NMR Rule:
3 alert(s)
BMS Rule:
1 alert(s)
Chelator Rule:
1 alert(s)
ADMET PROPERTIES
Absorption
Caco-2 Permeability:
-4.816
MDCK Permeability:
1.17e-05
Pgp-inhibitor:
0.002
Pgp-substrate:
0.002
F20%:
0.208
F30%:
0.007
HIA:
0.023
Distribution
PPB:
98.68%
BBB Penetration:
0.049
VD:
0.448
Fu:
1.76%
Metabolism
CYP1A2 inhibitor:
0.946
CYP1A2 substrate:
0.941
CYP2C19 inhibitor:
0.265
CYP2C19 substrate:
0.663
CYP2C9 inhibitor:
0.626
CYP2C9 substrate:
0.825
CYP2D6 inhibitor:
0.534
CYP2D6 substrate:
0.379
CYP3A4 inhibitor:
0.295
CYP3A4 substrate:
0.198
Excretion
CL:
1.67
T1/2:
0.412
Toxicity
hERG Blockers:
0.007
H-HT:
0.011
DILI:
0.351
AMES Toxicity:
0.53
Rat Oral Acute Toxicity:
0.151
FDAMDD:
0.873
Skin Sensitization:
0.766
Carcinogencity:
0.038
Eye Corrosion:
0.081
Eye Irritation:
0.939
Respiratory Toxicity:
0.886
Environmental Toxicity
Bioconcentration Factors:
0.92
IGC50:
3.829
LC50FM:
4.945
LC50DM:
6.047
Tox21 Pathway
NR-AR:
0.099
NR-AR-LBD:
0.288
NR-AhR:
0.853
NR-Aromatase:
0.207
NR-ER:
0.199
NR-ER-LBD:
0.603
NR-PPAR-gamma:
0.881
SR-ARE:
0.837
SR-ATAD5:
0.248
SR-HSE:
0.837
SR-MMP:
0.926
SR-p53:
0.96
Toxicophore Rules
Acute Toxicity Rule:
0 alert(s)
Genotoxic Carcinogenicity Rule:
1 alert(s)
NonGenotoxic Carcinogenicity Rule:
0 alert(s)
Skin Sensitization Rule:
8 alert(s)
NonBiodegradable Rule:
1 alert(s)
SureChEMBL Rule:
1 alert(s)
Related Herbs
Dev Tool
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