PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Forsythialan B
PCNDIDF0041
Pubchem CID : 44453332
Molecular formula: C21H24O7

Molecular weight : 388.400

Canonical SMILES : COC1=C(C=C(C=C1)C(=O)C2COC(C2CO)C3=CC(=CC(=C3)OC)O)OC

Synonymes : FORSYTHIALAN B|CHEMBL404194

Structure
3D structure 2D structure
44453332
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C21H24O7
Molecular weight (g/mol) : 388.400
Num. heavy atoms : 28
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.380
Num. rotatable bonds : 7
Num. H-bond acceptors : 7
Num. H-bond donors : 2
Molar Refractivity : 101.980
Plasma TPSA : 94.450

Lipophilicity

Log Po/w (iLOGP) : 2.540
Log Po/w (XLOGP3) : 1.860
Log Po/w (WLOGP) : 2.270
Log Po/w (MLOGP) : 0.510
Log Po/w (SILICOS-IT) : 2.950
Consensus Log Po/w : 2.030

Water Solubility

Log S (ESOL) : -3.280
Solubility : 2.06E-01 mg/ml; 5.31E-04 mol/l
Class : Soluble
Log S (Ali) : -3.460
Solubility : 1.33E-01 mg/ml; 3.43E-04 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.590
Solubility : 9.96E-03 mg/ml; 2.56E-05 mol/l
Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 86.136
BBB permeant : -0.321
P-gp substrate : Yes
Metabolism CYP2D6 substrate : No
Metabolism CYP3A4 substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -2.848

Druglikeness

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

Phytochemical classification

Kingdom : Organic compounds
Superclass : Lignans, neolignans and related compounds
Class : Furanoid lignans
Subclass : Tetrahydrofuran lignans
Parent Level 1 : 7,9'-epoxylignans