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Basic Information
Structure
ID
TCMI18921
Ingredient name
Cannabinol
Formula
C21H26O2
PubChem CID
2543
InChIKey
VBGLYOIFKLUMQG-UHFFFAOYSA-N
IUPAC name
6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol
Canonical SMILES
CCCCCC1=CC(=C2C(=C1)OC(C3=C2C=C(C=C3)C)(C)C)O
Isomeric SMILES
CCCCCC1=CC(=C2C(=C1)OC(C3=C2C=C(C=C3)C)(C)C)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
310.19
Volume
347.864
Density
0.892
nHA
2
nHD
1
nRot
4
nRing
3
MaxRing
14
nHet
2
Eye Irritation
0.475
fChar
0
nRig
16
Flexibility
0.25
Stereo Centers
0
TPSA
29.46
logS
-6.0
logP
logD
5.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
310.19
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
7.0
No
Number of Rotatable Bonds (NumRotatableBonds)
4
Yes
Quantitative estimation of drug-likeness
:
0.731
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.05
H-HT
0.456
DILI
0.86
AMES
0.042
Rat Oral Acute Toxicity
0.055
FDAMDD
0.631
Skin Sensitization
0.113
Carcinogencity
0.065
Eye Corrosion
0.003
Eye Irritation
0.475
Respiratory Toxicity
0.371
Bioconcentration Factors
3.094
IGC50
5.154
LC50FM
LC50DM
5.888
NR-AR
0.114
NR-AR-LBD
0.008
NR-AhR
0.85
NR-Aromatase
0.749
NR-ER
0.552
NR-ER-LBD
0.678
NR-PPAR-gamma
0.92
SR-ARE
0.862
SR-ATAD5
0.016
SR-HSE
0.777
SR-MMP
0.958
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD08030
Epithelial ovarian cancer
1.0000817747e-02
TCMD02924
Bladder neck obstruction
1.0011696762e-04
TCMD21665
Sleep Apnea
1.0071858150e-05
TCMD23236
Tobacco Addiction
1.0071858150e-05
TCMD03374
Bullous impetigo
1.0119060887e-03
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