PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : 14-Deoxy-12-methoxyandrographolide
PCNDIDOT0400
Pubchem CID : 10473975
Molecular formula: C21H32O5

Molecular weight : 364.500

Canonical SMILES : CC12CCC(C(C1CCC(=C)C2CC(C3=CCOC3=O)OC)(C)CO)O

Synonymes : MLS001143515|14-deoxy-12-methoxyandrographolide|SMR001215699

Structure
3D structure 2D structure
10473975
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C21H32O5
Molecular weight (g/mol) : 364.500
Num. heavy atoms : 26
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.760
Num. rotatable bonds : 5
Num. H-bond acceptors : 5
Num. H-bond donors : 2
Molar Refractivity : 99.940
Plasma TPSA : 75.990

Lipophilicity

Log Po/w (iLOGP) : 3.340
Log Po/w (XLOGP3) : 2.670
Log Po/w (WLOGP) : 2.620
Log Po/w (MLOGP) : 2.200
Log Po/w (SILICOS-IT) : 3.490
Consensus Log Po/w : 2.860

Water Solubility

Log S (ESOL) : -3.450
Solubility : 1.29E-01 mg/ml; 3.53E-04 mol/l
Class : Soluble
Log S (Ali) : -3.920
Solubility : 4.41E-02 mg/ml; 1.21E-04 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.380
Solubility : 1.53E-01 mg/ml; 4.19E-04 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.262
BBB permeant : -0.393
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 : No
Log Kp (skin permeation) : -3.587

Druglikeness

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

Phytochemical classification

Kingdom : Organic compounds
Superclass : Lipids and lipid-like molecules
Class : Prenol lipids
Subclass : Terpene lactones
Parent Level 1 : Diterpene lactones