TCMPGID40025
BASIC INFORMATION
Ingredient name:
(+)-beta-caryophyllene
Source database:
HERB2.0,TCMID,TCMSID
Canonical SMILES:
C1=CC(=C(C(=C1)O)O)O
Isomeric SMILES:
C1=CC(=C(C(=C1)O)O)O
InChI:
InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m0/s1
InChIKey:
NPNUFJAVOOONJE-IOMPXFEGSA-N
IUPAC name:
benzene-1,2,3-triol
Molecular formula:
Molecular weight:
204.35
Physicochemical property:
LogS = 0.328, LogD = 0.238, LogP = 0.458
Structure
CROSS REFERENCES
PubChem CID:
NA
CAS ID:
ChEMBL ID:
NA
SymMap ID:
NPASS ID:
NA
TCMID ID:
TCMSP ID:
NA
TM-MC ID:
NA
HIT ID:
NA
TCM-ID ID:
NA
Drug Bank ID:
NA
HERB ID:
MEDICINAL CHEMISTRY
QED:
0.45
SAscore:
1.899
Fsp3:
0.0
MCE-18:
6.0
NPscore:
0.798
Lipinski Rule:
Accepted
Pfizer Rule:
Accepted
GSK Rule:
Accepted
Golden Triangle:
Rejected
PAINS:
1 alert(s)
ALARM NMR Rule:
2 alert(s)
BMS Rule:
1 alert(s)
Chelator Rule:
1 alert(s)
ADMET PROPERTIES
Absorption
Caco-2 Permeability:
-4.895
MDCK Permeability:
1.4e-05
Pgp-inhibitor:
0.001
Pgp-substrate:
0.002
F20%:
0.982
F30%:
0.959
HIA:
0.046
Distribution
PPB:
71.10%
BBB Penetration:
0.043
VD:
0.307
Fu:
21.64%
Metabolism
CYP1A2 inhibitor:
0.102
CYP1A2 substrate:
0.305
CYP2C19 inhibitor:
0.054
CYP2C19 substrate:
0.061
CYP2C9 inhibitor:
0.1
CYP2C9 substrate:
0.627
CYP2D6 inhibitor:
0.08
CYP2D6 substrate:
0.374
CYP3A4 inhibitor:
0.04
CYP3A4 substrate:
0.133
Excretion
CL:
19.339
T1/2:
0.935
Toxicity
hERG Blockers:
0.01
H-HT:
0.051
DILI:
0.06
AMES Toxicity:
0.7
Rat Oral Acute Toxicity:
0.559
FDAMDD:
0.028
Skin Sensitization:
0.948
Carcinogencity:
0.638
Eye Corrosion:
0.974
Eye Irritation:
0.975
Respiratory Toxicity:
0.84
Environmental Toxicity
Bioconcentration Factors:
0.801
IGC50:
3.606
LC50FM:
3.799
LC50DM:
4.513
Tox21 Pathway
NR-AR:
0.005
NR-AR-LBD:
0.061
NR-AhR:
0.913
NR-Aromatase:
0.029
NR-ER:
0.274
NR-ER-LBD:
0.909
NR-PPAR-gamma:
0.695
SR-ARE:
0.705
SR-ATAD5:
0.158
SR-HSE:
0.839
SR-MMP:
0.669
SR-p53:
0.141
Toxicophore Rules
Acute Toxicity Rule:
0 alert(s)
Genotoxic Carcinogenicity Rule:
0 alert(s)
NonGenotoxic Carcinogenicity Rule:
0 alert(s)
Skin Sensitization Rule:
7 alert(s)
NonBiodegradable Rule:
1 alert(s)
SureChEMBL Rule:
1 alert(s)
Related Herbs
Dev Tool
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