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Basic Information
Structure
ID
TCMI00423
Ingredient name
2-Naphthaleneethanol, 1,2,3,4,4a,5,6,7-octahydro-4a,8-dimethyl-beta-methylene-, (2R,4aR)-
Formula
C15H24O
PubChem CID
91730038
InChIKey
ITRHZWKEZJYJQO-UKRRQHHQSA-N
IUPAC name
2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-en-1-ol
Canonical SMILES
CC1=C2CC(CCC2(CCC1)C)C(=C)CO
Isomeric SMILES
CC1=C2C[C@@H](CC[C@]2(CCC1)C)C(=C)CO
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
220.356
Volume
254.401
Density
0.865
nHA
1
nHD
1
nRot
2
nRing
2
MaxRing
10
nHet
1
Eye Irritation
0.983
fChar
0
nRig
12
Flexibility
0.167
Stereo Centers
2
TPSA
20.23
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)
220.356
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)
2
Yes
Quantitative estimation of drug-likeness
:
0.701
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.024
H-HT
0.161
DILI
0.123
AMES
0.156
Rat Oral Acute Toxicity
0.018
FDAMDD
0.368
Skin Sensitization
0.738
Carcinogencity
0.632
Eye Corrosion
0.766
Eye Irritation
0.983
Respiratory Toxicity
0.766
Bioconcentration Factors
2.062
IGC50
3.821
LC50FM
LC50DM
4.546
NR-AR
0.132
NR-AR-LBD
0.004
NR-AhR
0.017
NR-Aromatase
0.48
NR-ER
0.152
NR-ER-LBD
0.007
NR-PPAR-gamma
0.011
SR-ARE
0.051
SR-ATAD5
0.005
SR-HSE
0.025
SR-MMP
0.059
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD01558
Anemia, Sickle Cell
2.1785299330e-02
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