PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Bisdehydroprotostemonine
PCNDIDB0117
Pubchem CID : 101675310
Molecular formula: C23H27NO6

Molecular weight : 413.500

Canonical SMILES : CC1CC(OC1=O)C2=CC=C3N2CCCC4C3C(C(=C5C(=C(C(=O)O5)C)OC)O4)C

Synonymes : Bisdehydroprotostemonine

Structure
3D structure 2D structure
101675310
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C23H27NO6
Molecular weight (g/mol) : 413.500
Num. heavy atoms : 30
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.570
Num. rotatable bonds : 2
Num. H-bond acceptors : 6
Num. H-bond donors : 0
Molar Refractivity : 107.870
Plasma TPSA : 75.990

Lipophilicity

Log Po/w (iLOGP) : 3.660
Log Po/w (XLOGP3) : 2.320
Log Po/w (WLOGP) : 3.390
Log Po/w (MLOGP) : 1.530
Log Po/w (SILICOS-IT) : 2.900
Consensus Log Po/w : 2.760

Water Solubility

Log S (ESOL) : -3.860
Solubility : 5.75E-02 mg/ml; 1.39E-04 mol/l
Class : Soluble
Log S (Ali) : -3.550
Solubility : 1.15E-01 mg/ml; 2.79E-04 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.930
Solubility : 4.90E-02 mg/ml; 1.19E-04 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.298
BBB permeant : -0.671
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 : Yes
Log Kp (skin permeation) : -3.175

Druglikeness

Lipinski : 0
Ghose : 0
Veber : 0
Egan : 0
Muegge : 0
Bioavailability Score : 0.560

Phytochemical classification

Kingdom : Organic compounds
Superclass : Organoheterocyclic compounds
Class : Pyrroloazepines
Subclass :
Parent Level 1 : Pyrroloazepines