PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Methylamine, N-(1-ethylpentylidene)-
PCNDIDM0118
Pubchem CID : 537693
Molecular formula: C8H17N

Molecular weight : 127.230

Canonical SMILES : CCCCC(=NC)CC

Synonymes : N-methylheptan-3-imine|Methylamine, N-(1-ethylpentylidene)-|18641-73-1|N-(1-Ethylpentylidene)methylamine|N-[(Z)-1-Ethylpentylidene]methanamine #

Structure
3D structure 2D structure
537693
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C8H17N
Molecular weight (g/mol) : 127.230
Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.880
Num. rotatable bonds : 4
Num. H-bond acceptors : 1
Num. H-bond donors : 0
Molar Refractivity : 44.250
Plasma TPSA : 12.360

Lipophilicity

Log Po/w (iLOGP) : 2.560
Log Po/w (XLOGP3) : 1.970
Log Po/w (WLOGP) : 2.660
Log Po/w (MLOGP) : 2.070
Log Po/w (SILICOS-IT) : 2.600
Consensus Log Po/w : 2.370

Water Solubility

Log S (ESOL) : -1.610
Solubility : 3.15E+00 mg/ml; 2.48E-02 mol/l
Class : Very soluble
Log S (Ali) : -1.860
Solubility : 1.78E+00 mg/ml; 1.40E-02 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.710
Solubility : 2.46E-01 mg/ml; 1.94E-03 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.224
BBB permeant : 0.655
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) : -1.565

Druglikeness

Lipinski : 0
Ghose : 1
Veber : 0
Egan : 0
Muegge : 2
Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds
Superclass : Organic nitrogen compounds
Class : Organonitrogen compounds
Subclass : Imines
Parent Level 1 : Ketimines