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Basic Information
Basic Information
Structure Compound Image
ID TCMI29427
Ingredient name N-(p-Nydroxyphenethyl)actinidine
Formula C18H22NO+
PubChem CID 3536737
InChIKey CKHCFVWFFIHGMT-UHFFFAOYSA-O
IUPAC name 4-[2-(4,7-dimethyl-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium-2-yl)ethyl]phenol
Canonical SMILES CC1CCC2=C1C=[N+](C=C2C)CCC3=CC=C(C=C3)O
Isomeric SMILES CC1CCC2=C1C=[N+](C=C2C)CCC3=CC=C(C=C3)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 268.4 Volume 299.501 Density 0.895
nHA 2 nHD 1 nRot 3
nRing 3 MaxRing 9 nHet 2
Eye Irritation 0.049 fChar 1 nRig 16
Flexibility 0.188 Stereo Centers 1 TPSA 24.11
logS -4.0 logP logD 4.0
Basic Information
Drug-likeness
Info
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term Value Judgment
The average molecular weight (MolWt) 268.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 2 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.849
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.662 H-HT 0.101 DILI 0.025
AMES 0.013 Rat Oral Acute Toxicity 0.197 FDAMDD 0.908
Skin Sensitization 0.894 Carcinogencity 0.382 Eye Corrosion 0.003
Eye Irritation 0.049 Respiratory Toxicity 0.941 Bioconcentration Factors 1.335
IGC50 4.476 LC50FM LC50DM 5.725
NR-AR 0.155 NR-AR-LBD 0.009 NR-AhR 0.321
NR-Aromatase 0.905 NR-ER 0.275 NR-ER-LBD 0.9
NR-PPAR-gamma 0.003 SR-ARE 0.753 SR-ATAD5 0.022
SR-HSE 0.519 SR-MMP 0.823
Basic Information
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