PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Dehydrodiscretamine
PCNDIDD0040
Pubchem CID : 102316663
Molecular formula: C19H18NO4+

Molecular weight : 324.300

Canonical SMILES : COC1=CC2=C3C=C4C=CC(=C(C4=C[NH+]3CCC2=CC1=O)OC)O

Synonymes : Dehydrodiscretamine

Structure
3D structure 2D structure
102316663
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C19H18NO4+
Molecular weight (g/mol) : 324.300
Num. heavy atoms : 24
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.170
Num. rotatable bonds : 2
Num. H-bond acceptors : 4
Num. H-bond donors : 2
Molar Refractivity : 91.440
Plasma TPSA : 98.360

Lipophilicity

Log Po/w (iLOGP) : 3.070
Log Po/w (XLOGP3) : 3.400
Log Po/w (WLOGP) : 2.900
Log Po/w (MLOGP) : 0.170
Log Po/w (SILICOS-IT) : 3.120
Consensus Log Po/w : 2.530

Water Solubility

Log S (ESOL) : -4.330
Solubility : 1.62E-02 mg/ml; 4.72E-05 mol/l
Class : Moderately soluble
Log S (Ali) : -5.140
Solubility : 2.47E-03 mg/ml; 7.16E-06 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.330
Solubility : 1.63E-03 mg/ml; 4.72E-06 mol/l
Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 92.668
BBB permeant : -0.021
P-gp substrate : No
Metabolism CYP2D6 substrate : No
Metabolism CYP3A4 substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.023

Druglikeness

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

Phytochemical classification

Kingdom : Organic compounds
Superclass : Alkaloids and derivatives
Class : Protoberberine alkaloids and derivatives
Subclass :
Parent Level 1 : Protoberberine alkaloids and derivatives