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Basic Information
Structure
ID
TCMI09717
Ingredient name
3,7-Dimethyl-1,7-octadien-3-ol
Formula
C10H18O
PubChem CID
69016
InChIKey
GYJHTGZQPKPEOT-UHFFFAOYSA-N
IUPAC name
3,7-dimethylocta-1,7-dien-3-ol
Canonical SMILES
CC(=C)CCCC(C)(C=C)O
Isomeric SMILES
CC(=C)CCCC(C)(C=C)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
154.25
Volume
185.034
Density
0.833
nHA
1
nHD
1
nRot
5
nRing
0
MaxRing
0
nHet
1
Eye Irritation
0.986
fChar
0
nRig
2
Flexibility
2.5
Stereo Centers
1
TPSA
20.23
logS
-2.0
logP
logD
2.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
154.25
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
5
Yes
Quantitative estimation of drug-likeness
:
0.604
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.013
H-HT
0.026
DILI
0.026
AMES
0.008
Rat Oral Acute Toxicity
0.019
FDAMDD
0.024
Skin Sensitization
0.274
Carcinogencity
0.336
Eye Corrosion
0.887
Eye Irritation
0.986
Respiratory Toxicity
0.04
Bioconcentration Factors
1.31
IGC50
2.576
LC50FM
LC50DM
4.229
NR-AR
0.016
NR-AR-LBD
0.003
NR-AhR
0.007
NR-Aromatase
0.018
NR-ER
0.095
NR-ER-LBD
0.007
NR-PPAR-gamma
0.005
SR-ARE
0.032
SR-ATAD5
0.005
SR-HSE
0.046
SR-MMP
0.164
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD23517
Tuberculosis, Meningeal
1.0063347253e-02
TCMD00070
Abdominal Abscess
1.0106860031e-03
TCMD18474
Peripheral Nerve Injuries
1.0106860031e-03
TCMD20119
Rectal Neoplasms
1.0120106754e-02
TCMD22907
Tendinopathy
1.0199994392e-02
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