MeFSAT | MeFSAT: Medicinal Fungi Secondary metabolites And Therapeutics

Secondary metabolite: 1-[4-(Hydroxymethyl)phenyl]hexan-1-ol

Summary

Molecular formula: C13H20O2
SMILES: CCCCCC(c1ccc(cc1)CO)O
InChI: InChI=1S/C13H20O2/c1-2-3-4-5-13(15)12-8-6-11(10-14)7-9-12/h6-9,13-15H,2-5,10H2,1H3
InChIKey: LMRVOUWMTBCVPJ-UHFFFAOYSA-N

Chemical classification

Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules
Class: Fatty Acyls
Sub class: Fatty alcohols

Synonymous chemical names:
1-[4-(hydroxymethyl)phenyl]hexan-1-ol

Chemical structure download

2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT

Physicochemical properties

Property name	Tool	Property value
Molecular weight (g/mol)	RDKit	208.3
Log P	RDKit	2.79
Topological polar surface area (Å²)	RDKit	40.46
Number of hydrogen bond acceptors	RDKit	2
Number of hydrogen bond donors	RDKit	2
Number of carbon atoms	RDKit	13
Number of heavy atoms	RDKit	15
Number of heteroatoms	RDKit	2
Number of nitrogen atoms	RDKit	0
Number of sulfur atoms	RDKit	0
Number of chiral carbon atoms	RDKit	1
Stereochemical complexity	RDKit	0.08
Number of sp hybridized carbon atoms	RDKit	0
Number of sp² hybridized carbon atoms	RDKit	6
Number of sp³ hybridized carbon atoms	RDKit	7
Fraction of sp³ hybridized carbon atoms (Fsp³)	RDKit	0.54
Shape complexity	RDKit	0.54
Number of rotatable bonds	SwissADME	6
Number of aliphatic carbocycles	RDKit	0
Number of aliphatic heterocycles	RDKit	0
Number of aliphatic rings	RDKit	0
Number of aromatic carbocycles	RDKit	1
Number of aromatic heterocycles	RDKit	0
Number of aromatic rings	RDKit	1
Total number of rings	RDKit	1
Number of saturated carbocycles	RDKit	0
Number of saturated heterocycles	RDKit	0
Number of saturated rings	RDKit	0
Number of Smallest Set of Smallest Rings (SSSR)	RDKit	1

Drug-likeness properties

Property name	Tool	Property 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’s 3/75 filter	RDKit	Bad
GSK 4/400 filter	RDKit	Good
Number of Leadlikeness violations	SwissADME	1
Weighted quantitative estimate of drug-likeness (QEDw) score	RDKit	0.71

ADMET properties

Property name	Tool	Property 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 K_p (Skin permeation, cm/s)	SwissADME	-5.78
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	Yes
CYP3A4 inhibitor	SwissADME	No
P-glycoprotein substrate	SwissADME	No