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Basic Information
Structure
ID
TCMI02344
Ingredient name
(6S,23R)-20-hydroxy-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
Formula
C26H41NO2
PubChem CID
5315861
InChIKey
HACRWLXAPKHHLM-HDMFEEIWSA-N
IUPAC name
(6S,23R)-20-hydroxy-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
Canonical SMILES
CC1CCC2CC3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)O)C
Isomeric SMILES
C[C@H]1CCC2CC3CCC4C(C3CN2C1)CC5C4CC(=O)C6[C@@]5(CCC(C6)O)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
399.6
Volume
432.854
Density
0.923
nHA
3
nHD
1
nRot
0
nRing
6
MaxRing
25
nHet
3
Eye Irritation
0.012
fChar
0
nRig
31
Flexibility
0
Stereo Centers
11
TPSA
40.54
logS
-5.0
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)
399.6
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
3
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
4.0
No
Number of Rotatable Bonds (NumRotatableBonds)
0
Yes
Quantitative estimation of drug-likeness
:
0.651
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.68
H-HT
0.359
DILI
0.442
AMES
0.009
Rat Oral Acute Toxicity
0.072
FDAMDD
0.781
Skin Sensitization
0.831
Carcinogencity
0.058
Eye Corrosion
0.003
Eye Irritation
0.012
Respiratory Toxicity
0.921
Bioconcentration Factors
2.691
IGC50
4.701
LC50FM
LC50DM
5.622
NR-AR
0.008
NR-AR-LBD
0.005
NR-AhR
0.006
NR-Aromatase
0.002
NR-ER
0.528
NR-ER-LBD
0.844
NR-PPAR-gamma
0.005
SR-ARE
0.04
SR-ATAD5
0.004
SR-HSE
0.092
SR-MMP
0.836
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