NPs Basic Information

Name
1,5-Pentanediol
Molecular Formula C5H12O2
IUPAC Name*
pentane-1,5-diol
SMILES
C(CCO)CCO
InChI
InChI=1S/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2
InChIKey
ALQSHHUCVQOPAS-UHFFFAOYSA-N
Synonyms
1,5-PENTANEDIOL; Pentane-1,5-diol; 111-29-5; 1,5-Dihydroxypentane; Pentamethylene glycol; 1,5-Pentylene glycol; 1,5 Pentanediol; 1,5-Pentamethylene glycol; NSC 5927; 1,5-Pentandiol; .alpha.,.omega.-Pentanediol; 07UXZ0SCST; NSC-5927; 31784-47-1; alpha,omega-Pentanediol; EINECS 203-854-4; UNII-07UXZ0SCST; BRN 1560130; AI3-03318; Pentylene Gylcol; 1.5-pentanediol; 9JE; pentan-1,5-diol; 1,5-pentane diol; .omega.-Pentanediol; MFCD00002978; Pentane diol-1,5; EC 203-854-4; 1,5-Pentanediol, 96%; WLN: Q5Q; DSSTox_CID_21256; DSSTox_RID_79666; HO(CH2)5OH; DSSTox_GSID_41256; SCHEMBL18788; 4-01-00-02540 (Beilstein Handbook Reference); CHEMBL448289; 1,5-PENTANEDIOL [MI]; DTXSID2041256; HSDB 6807; 1,5-PENTANEDIOL [INCI]; NSC5927; CHEBI:185431; ZINC1687319; Tox21_300880; AKOS009158215; CS-W020635; NCGC00248201-01; NCGC00254784-01; BP-30035; CAS-111-29-5; FT-0606982; P0050; 1,5-Pentanediol, purum, >=95.0% (GC); 1,5-Pentanediol, purum, >=97.0% (GC); D77911; EN300-122591; H-1745; 1,5-Pentanediol, Vetec(TM) reagent grade, 96%; A802337; Q161557; J-002554; F0001-0238
CAS 111-29-5
PubChem CID 8105
ChEMBL ID CHEMBL448289
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Alcohols and polyols
          • Direct Parent: Primary alcohols

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Endophyte ID
Endophyte Name
Family
Genus
Taxonomy ID
GenBank ID
Closest GenBank ID
Reference
Endophyte ID
Endophyte Name
Family
Genus
Taxonomy ID
GenBank ID
Closest GenBank ID
Reference
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

NPs Physi-Chem Properties

Molecular Weight: 104.15 ALogp: -0.1
HBD: 2 HBA: 2
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 40.5 Aromatic Rings: 0
Heavy Atoms: 7 QED Weighted: 0.511

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.358 MDCK Permeability: 0.00010337
Pgp-inhibitor: 0.005 Pgp-substrate: 0.005
Human Intestinal Absorption (HIA): 0.018 20% Bioavailability (F20%): 0.125
30% Bioavailability (F30%): 0.954

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.558 Plasma Protein Binding (PPB): 8.54%
Volume Distribution (VD): 0.828 Fu: 86.12%

ADMET: Metabolism

CYP1A2-inhibitor: 0.045 CYP1A2-substrate: 0.308
CYP2C19-inhibitor: 0.018 CYP2C19-substrate: 0.145
CYP2C9-inhibitor: 0.005 CYP2C9-substrate: 0.111
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.08
CYP3A4-inhibitor: 0.004 CYP3A4-substrate: 0.125

ADMET: Excretion

Clearance (CL): 7.789 Half-life (T1/2): 0.861

ADMET: Toxicity

hERG Blockers: 0.042 Human Hepatotoxicity (H-HT): 0.04
Drug-inuced Liver Injury (DILI): 0.031 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.025 Maximum Recommended Daily Dose: 0.01
Skin Sensitization: 0.639 Carcinogencity: 0.164
Eye Corrosion: 0.967 Eye Irritation: 0.994
Respiratory Toxicity: 0.029
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.