Home
Syndromes
Formulas
Chinese patent drugs
Chinese Medicinal Materials
Ingredients
Targets
Diseases
Q&A
Tools
Data annotation
Data Mining
Enrichment analysis
Network localization and separation
Knowledge graph
Help
Basic Information
Structure
ID
TCMI02846
Ingredient name
(R)-(-)-alpha-Phellandrene
Formula
C10H16
PubChem CID
442482
InChIKey
OGLDWXZKYODSOB-SNVBAGLBSA-N
IUPAC name
(5R)-2-methyl-5-propan-2-ylcyclohexa-1,3-diene
Canonical SMILES
CC1=CCC(C=C1)C(C)C
Isomeric SMILES
CC1=CC[C@@H](C=C1)C(C)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
136.23
Volume
167.687
Density
0.812
nHA
0
nHD
0
nRot
1
nRing
1
MaxRing
6
nHet
0
Eye Irritation
0.976
fChar
0
nRig
6
Flexibility
0.167
Stereo Centers
1
TPSA
0
logS
-4.0
logP
logD
3.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
136.23
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
0
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
4.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.519
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.033
H-HT
0.821
DILI
0.017
AMES
0.023
Rat Oral Acute Toxicity
0.054
FDAMDD
0.845
Skin Sensitization
0.953
Carcinogencity
0.17
Eye Corrosion
0.374
Eye Irritation
0.976
Respiratory Toxicity
0.882
Bioconcentration Factors
2.301
IGC50
3.22
LC50FM
LC50DM
4.236
NR-AR
0.005
NR-AR-LBD
0.003
NR-AhR
0.009
NR-Aromatase
0.011
NR-ER
0.072
NR-ER-LBD
0.032
NR-PPAR-gamma
0.003
SR-ARE
0.541
SR-ATAD5
0.004
SR-HSE
0.229
SR-MMP
0.038
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD06744
Diabetic Foot
1.0001762090e-08
TCMD02022
asthma with copd
1.0015636382e-05
TCMD18951
Pneumonia, Lipid
1.0015636382e-05
TCMD13484
Liver Diseases, Alcoholic
1.0019468093e-07
TCMD05801
COPPER TOXICOSIS, IDIOPATHIC
1.0028825500e-08
«
1
2
3
…
495
»
BACK
