IMPPAT Phytochemical information: 
Tricyclo(3.3.1.13,7)decan-1-acetamide

Tricyclo(3.3.1.13,7)decan-1-acetamide
Summary

SMILES: NC(=O)CC12CC3CC(C2)CC(C1)C3
InChI: InChI=1S/C12H19NO/c13-11(14)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H2,13,14)
InChIKey: BWHDTKLVHSIHSQ-UHFFFAOYSA-N
DeepSMILES: NC=O)CCCCCCC6)CCC8)C6
Scaffold Graph/Node/Bond level: C1C2CC3CC1CC(C2)C3
Scaffold Graph/Node level: C1C2CC3CC1CC(C2)C3
Scaffold Graph level: C1C2CC3CC1CC(C2)C3
Functional groups: CC(N)=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic acids and derivatives
ClassyFire Class: Carboxylic acids and derivatives
ClassyFire Subclass: Carboxylic acid derivatives
Synonymous chemical names:
acetamide, 2-(adamantan-1-yl)
External chemical identifiers:
CID:CID_86819; ZINC:ZINC000000085533; SureChEMBL:SCHEMBL1478949; MolPort-000-692-438
Chemical structure download


Tricyclo(3.3.1.13,7)decan-1-acetamide
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 193.29
Log P RDKit 2.08
Topological polar surface area (Å2) RDKit 43.09
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 12
Number of heavy atoms RDKit 14
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 11
Shape complexity RDKit 0.92
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 4
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 4
Number of saturated carbocycles RDKit 4
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 4
Number of Smallest Set of Smallest Rings (SSSR) RDKit 4


Tricyclo(3.3.1.13,7)decan-1-acetamide
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.71652


Tricyclo(3.3.1.13,7)decan-1-acetamide
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.68
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No