PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : 1,2,3,7-Tetramethylindole
PCNDIDOT0321
Pubchem CID : 599503
Molecular formula: C12H15N

Molecular weight : 173.250

Canonical SMILES : CC1=C2C(=CC=C1)C(=C(N2C)C)C

Synonymes : 1,2,3,7-Tetramethylindole|1,2,3,7-Tetramethyl-1H-indole|STK249660|1,2,3,7-Tetramethyl-1H-indole #|AKOS005422958|Q63395813

Structure
3D structure 2D structure
599503
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C12H15N
Molecular weight (g/mol) : 173.250
Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.330
Num. rotatable bonds : 0
Num. H-bond acceptors : 0
Num. H-bond donors : 0
Molar Refractivity : 58.100
Plasma TPSA : 4.930

Lipophilicity

Log Po/w (iLOGP) : 2.460
Log Po/w (XLOGP3) : 3.130
Log Po/w (WLOGP) : 3.100
Log Po/w (MLOGP) : 2.760
Log Po/w (SILICOS-IT) : 3.360
Consensus Log Po/w : 2.960

Water Solubility

Log S (ESOL) : -3.400
Solubility : 6.92E-02 mg/ml; 4.00E-04 mol/l
Class : Soluble
Log S (Ali) : -2.900
Solubility : 2.17E-01 mg/ml; 1.25E-03 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.000
Solubility : 1.72E-02 mg/ml; 9.95E-05 mol/l
Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.231
BBB permeant : 0.506
P-gp substrate : No
Metabolism CYP2D6 substrate : No
Metabolism CYP3A4 substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -1.384

Druglikeness

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

Phytochemical classification

Kingdom : Organic compounds
Superclass : Organoheterocyclic compounds
Class : Indoles and derivatives
Subclass : Indoles
Parent Level 1 : 3-alkylindoles