NPs Basic Information

Name
Rohitukine
Molecular Formula C16H19NO5
IUPAC Name*
5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methylchromen-4-one
SMILES
CC1=CC(=O)C2=C(O1)C(=C(C=C2O)O)C3CCN(CC3O)C
InChI
InChI=1S/C16H19NO5/c1-8-5-10(18)15-12(20)6-11(19)14(16(15)22-8)9-3-4-17(2)7-13(9)21/h5-6,9,13,19-21H,3-4,7H2,1-2H3
InChIKey
MOCVYVBNJQIVOV-UHFFFAOYSA-N
Synonyms
Rohitukine; NSC623611; SCHEMBL16180165; BDBM384315; DTXSID301132897; NSC-623611; US9932327, Compound Rohitukine (1); 5,7-Dihydroxy-8-(3-hydroxy-1-methyl-4-piperidinyl)-2-methyl-4H-1-benzopyran-4-one; 5,7-Dihydroxy-8-(3-hydroxy-1-methyl-4-piperidinyl)-2-methyl-4H-chromen-4-one; 757903-87-0
CAS 757903-87-0
PubChem CID 5387431
ChEMBL ID CHEMBL1077604
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Piperidines
        • Subclass: Phenylpiperidines
          • Direct Parent: Phenylpiperidines

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

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NPs Physi-Chem Properties

Molecular Weight: 305.32 ALogp: 1.4
HBD: 3 HBA: 6
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 90.2 Aromatic Rings: 3
Heavy Atoms: 22 QED Weighted: 0.743

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.006 MDCK Permeability: 0.00000691
Pgp-inhibitor: 0.002 Pgp-substrate: 0.969
Human Intestinal Absorption (HIA): 0.306 20% Bioavailability (F20%): 0.029
30% Bioavailability (F30%): 0.81

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.196 Plasma Protein Binding (PPB): 73.94%
Volume Distribution (VD): 1.774 Fu: 39.13%

ADMET: Metabolism

CYP1A2-inhibitor: 0.344 CYP1A2-substrate: 0.896
CYP2C19-inhibitor: 0.018 CYP2C19-substrate: 0.613
CYP2C9-inhibitor: 0.015 CYP2C9-substrate: 0.634
CYP2D6-inhibitor: 0.047 CYP2D6-substrate: 0.626
CYP3A4-inhibitor: 0.006 CYP3A4-substrate: 0.737

ADMET: Excretion

Clearance (CL): 10.996 Half-life (T1/2): 0.48

ADMET: Toxicity

hERG Blockers: 0.184 Human Hepatotoxicity (H-HT): 0.222
Drug-inuced Liver Injury (DILI): 0.831 AMES Toxicity: 0.609
Rat Oral Acute Toxicity: 0.295 Maximum Recommended Daily Dose: 0.381
Skin Sensitization: 0.663 Carcinogencity: 0.337
Eye Corrosion: 0.003 Eye Irritation: 0.011
Respiratory Toxicity: 0.774
*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.