Phytochemical Database for Neurological Disease

Phytochemical Name : 2,5-Dimethyl-1-propyl-1H-pyrrole

Pubchem CID : 527547

Molecular formula: C9H15N

Molecular weight : 137.220

Canonical SMILES : CCCN1C(=CC=C1C)C

Synonymes : 2,5-Dimethyl-1-propyl-1H-pyrrole|20282-39-7|2,5-Dimethyl-1-propylpyrrole|SCHEMBL11489950|DTXSID90335838|AKOS000101174|2,5-Dimethyl-1-propyl-1H-pyrrole #|SB62807|EN300-06976|Z55893003

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C9H15N

Molecular weight (g/mol) : 137.220

Num. heavy atoms : 10

Num. arom. heavy atoms : 5

Fraction Csp3 : 0.560

Num. rotatable bonds : 2

Num. H-bond acceptors : 0

Num. H-bond donors : 0

Molar Refractivity : 45.240

Plasma TPSA : 4.930

Lipophilicity

Log P_o/w (iLOGP) : 2.430

Log P_o/w (XLOGP3) : 2.290

Log P_o/w (WLOGP) : 2.510

Log P_o/w (MLOGP) : 1.840

Log P_o/w (SILICOS-IT) : 2.360

Consensus Log P_o/w : 2.290

Water Solubility

Log S (ESOL) : -2.370

Solubility : 5.83E-01 mg/ml; 4.25E-03 mol/l

Class : Soluble

Log S (Ali) : -2.030

Solubility : 1.28E+00 mg/ml; 9.31E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.720

Solubility : 2.60E-01 mg/ml; 1.89E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.002

BBB permeant : 0.358

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -1.833

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Pyrroles

Subclass : Substituted pyrroles

Parent Level 1 : Substituted pyrroles