Phytochemical Database for Neurological Disease

Phytochemical Name : Angustidine

Pubchem CID : 3084770

Molecular formula: C19H15N3O

Molecular weight : 301.300

Canonical SMILES : CC1=CC2=C(C=N1)C(=O)N3CCC4=C(C3=C2)NC5=CC=CC=C45

Synonymes : Angustidine|40217-50-3|Indolo(2',3':3,4)pyrido(1,2-b)(2,7)naphthyridin-5(7H)-one, 8,13-dihydro-2-methyl-|18-methyl-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one|Angustidin|DTXSID90193213

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C19H15N3O

Molecular weight (g/mol) : 301.300

Num. heavy atoms : 23

Num. arom. heavy atoms : 19

Fraction Csp3 : 0.160

Num. rotatable bonds : 0

Num. H-bond acceptors : 2

Num. H-bond donors : 1

Molar Refractivity : 92.380

Plasma TPSA : 50.680

Lipophilicity

Log P_o/w (iLOGP) : 2.350

Log P_o/w (XLOGP3) : 2.680

Log P_o/w (WLOGP) : 3.410

Log P_o/w (MLOGP) : 2.440

Log P_o/w (SILICOS-IT) : 4.200

Consensus Log P_o/w : 3.020

Water Solubility

Log S (ESOL) : -4.010

Solubility : 2.96E-02 mg/ml; 9.82E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -3.400

Solubility : 1.21E-01 mg/ml; 4.01E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -6.740

Solubility : 5.48E-05 mg/ml; 1.82E-07 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 98.665

BBB permeant : 0.721

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : Yes

CYP3A4 inhibitor : Yes

Log Kp (skin permeation) : -2.770

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Indoles and derivatives

Subclass : Pyridoindoles

Parent Level 1 : Beta carbolines