PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Cherianoine
PCNDIDC0110
Pubchem CID : 5315819
Molecular formula: C12H13NO4

Molecular weight : 235.240

Canonical SMILES : CN1C=CC2=CC(=C(C(=C2C1=O)OC)O)OC

Synonymes : Cherianoine

Structure
3D structure 2D structure
5315819
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C12H13NO4
Molecular weight (g/mol) : 235.240
Num. heavy atoms : 17
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.250
Num. rotatable bonds : 2
Num. H-bond acceptors : 4
Num. H-bond donors : 1
Molar Refractivity : 64.480
Plasma TPSA : 60.690

Lipophilicity

Log Po/w (iLOGP) : 2.150
Log Po/w (XLOGP3) : 1.100
Log Po/w (WLOGP) : 1.260
Log Po/w (MLOGP) : 0.770
Log Po/w (SILICOS-IT) : 1.520
Consensus Log Po/w : 1.360

Water Solubility

Log S (ESOL) : -2.290
Solubility : 1.19E+00 mg/ml; 5.07E-03 mol/l
Class : Soluble
Log S (Ali) : -1.970
Solubility : 2.54E+00 mg/ml; 1.08E-02 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.860
Solubility : 3.26E-01 mg/ml; 1.39E-03 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 89.728
BBB permeant : -0.300
P-gp substrate : No
Metabolism CYP2D6 substrate : No
Metabolism CYP3A4 substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.941

Druglikeness

Lipinski : 0
Ghose : 0
Veber : 0
Egan : 0
Muegge : 0
Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds
Superclass : Organoheterocyclic compounds
Class : Isoquinolines and derivatives
Subclass : Isoquinolones and derivatives
Parent Level 1 : Isoquinolones and derivatives