PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Bisdehydroneostemonine
PCNDIDB0116
Pubchem CID : 101675312
Molecular formula: C18H21NO4

Molecular weight : 315.400

Canonical SMILES : CC1C2C(CCCN3C2=CC=C3)OC1=C4C(=C(C(=O)O4)C)OC

Synonymes : Bisdehydroneostemonine

Structure
3D structure 2D structure
101675312
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C18H21NO4
Molecular weight (g/mol) : 315.400
Num. heavy atoms : 23
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.500
Num. rotatable bonds : 1
Num. H-bond acceptors : 4
Num. H-bond donors : 0
Molar Refractivity : 84.510
Plasma TPSA : 49.690

Lipophilicity

Log Po/w (iLOGP) : 3.220
Log Po/w (XLOGP3) : 1.920
Log Po/w (WLOGP) : 3.090
Log Po/w (MLOGP) : 1.300
Log Po/w (SILICOS-IT) : 2.320
Consensus Log Po/w : 2.370

Water Solubility

Log S (ESOL) : -3.100
Solubility : 2.51E-01 mg/ml; 7.95E-04 mol/l
Class : Soluble
Log S (Ali) : -2.590
Solubility : 8.16E-01 mg/ml; 2.59E-03 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.330
Solubility : 1.46E-01 mg/ml; 4.65E-04 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 98.043
BBB permeant : 0.652
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 : No
Log Kp (skin permeation) : -3.113

Druglikeness

Lipinski : 0
Ghose : 0
Veber : 0
Egan : 0
Muegge : 0
Bioavailability Score : 0.850

Phytochemical classification

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