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Basic Information
Structure
ID
TCMI02787
Ingredient name
Cadin-4-en-10-ol
Formula
C15H26O
PubChem CID
519662
InChIKey
LHYHMMRYTDARSZ-UHFFFAOYSA-N
IUPAC name
1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
Canonical SMILES
CC1=CC2C(CCC(C2CC1)(C)O)C(C)C
Isomeric SMILES
CC1=CC2C(CCC(C2CC1)(C)O)C(C)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
222.372
Volume
257.037
Density
0.864
nHA
1
nHD
1
nRot
1
nRing
2
MaxRing
10
nHet
1
Eye Irritation
0.061
fChar
0
nRig
11
Flexibility
0.091
Stereo Centers
4
TPSA
20.23
logS
-4.0
logP
logD
4.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
222.372
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
4.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.669
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.026
H-HT
0.315
DILI
0.206
AMES
0.015
Rat Oral Acute Toxicity
0.16
FDAMDD
0.041
Skin Sensitization
0.057
Carcinogencity
0.058
Eye Corrosion
0.004
Eye Irritation
0.061
Respiratory Toxicity
0.169
Bioconcentration Factors
2.159
IGC50
2.924
LC50FM
LC50DM
4.648
NR-AR
0.002
NR-AR-LBD
0.003
NR-AhR
0.003
NR-Aromatase
0.004
NR-ER
0.328
NR-ER-LBD
0.658
NR-PPAR-gamma
0.002
SR-ARE
0.025
SR-ATAD5
0.002
SR-HSE
0.133
SR-MMP
0.546
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD14900
Methemoglobinemia
1.4104732484e-02
TCMD10981
Hyperlipoproteinemia Type IIa
6.0102312601e-03
TCMD11115
Hypertensive disease
7.2509625204e-03
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