PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Neostemonine
PCNDIDN0043
Pubchem CID : 101675311
Molecular formula: C18H25NO4

Molecular weight : 319.400

Canonical SMILES : CC1C2C3CCCN3CCCC2OC1=C4C(=C(C(=O)O4)C)OC

Synonymes : Neostemonine

Structure
3D structure 2D structure
101675311
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C18H25NO4
Molecular weight (g/mol) : 319.400
Num. heavy atoms : 23
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.720
Num. rotatable bonds : 1
Num. H-bond acceptors : 5
Num. H-bond donors : 0
Molar Refractivity : 89.500
Plasma TPSA : 48.000

Lipophilicity

Log Po/w (iLOGP) : 3.430
Log Po/w (XLOGP3) : 2.310
Log Po/w (WLOGP) : 2.200
Log Po/w (MLOGP) : 1.520
Log Po/w (SILICOS-IT) : 2.190
Consensus Log Po/w : 2.330

Water Solubility

Log S (ESOL) : -3.210
Solubility : 1.97E-01 mg/ml; 6.17E-04 mol/l
Class : Soluble
Log S (Ali) : -2.960
Solubility : 3.53E-01 mg/ml; 1.11E-03 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.640
Solubility : 7.27E-01 mg/ml; 2.28E-03 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.778
BBB permeant : 0.231
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) : -3.386

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 : Stemona alkaloids
Subclass : Stemoamide-type alkaloids
Parent Level 1 : Stemoamide-type alkaloids