PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Isopiline
PCNDIDI0100
Pubchem CID : 13891896
Molecular formula: C18H19NO3

Molecular weight : 297.300

Canonical SMILES : COC1=C(C(=C2C3=CC=CC=C3CC4C2=C1CCN4)O)OC

Synonymes : Isopiline|CHEMBL508011|D0DX0R|BDBM50292445|2,3-Dimethoxy-5,6,6abeta,7-tetrahydro-4H-dibenzo[de,g]quinoline-1-ol

Structure
3D structure 2D structure
13891896
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C18H19NO3
Molecular weight (g/mol) : 297.300
Num. heavy atoms : 22
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.330
Num. rotatable bonds : 2
Num. H-bond acceptors : 4
Num. H-bond donors : 2
Molar Refractivity : 89.080
Plasma TPSA : 50.720

Lipophilicity

Log Po/w (iLOGP) : 2.930
Log Po/w (XLOGP3) : 2.610
Log Po/w (WLOGP) : 2.110
Log Po/w (MLOGP) : 2.080
Log Po/w (SILICOS-IT) : 3.500
Consensus Log Po/w : 2.650

Water Solubility

Log S (ESOL) : -3.600
Solubility : 7.48E-02 mg/ml; 2.51E-04 mol/l
Class : Soluble
Log S (Ali) : -3.320
Solubility : 1.41E-01 mg/ml; 4.73E-04 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.510
Solubility : 9.23E-04 mg/ml; 3.10E-06 mol/l
Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.823
BBB permeant : -0.178
P-gp substrate : Yes
Metabolism CYP2D6 substrate : Yes
Metabolism CYP3A4 substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.757

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 : Aporphines
Subclass :
Parent Level 1 : Aporphines