PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : (6aS,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline
PCNDIDOT0191
Pubchem CID : 6993060
Molecular formula: C16H18N2

Molecular weight : 238.330

Canonical SMILES : CC1=CC2C(CC3=CNC4=CC=CC2=C34)N(C1)C

Synonymes : AGROCLAVIN|548-42-5|(5alpha)-8,9-Didehydro-6,8-dimethylergoline|194346-16-2

Structure
3D structure 2D structure
6993060
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C16H18N2
Molecular weight (g/mol) : 238.330
Num. heavy atoms : 18
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.380
Num. rotatable bonds : 0
Num. H-bond acceptors : 1
Num. H-bond donors : 1
Molar Refractivity : 79.180
Plasma TPSA : 19.030

Lipophilicity

Log Po/w (iLOGP) : 2.330
Log Po/w (XLOGP3) : 2.550
Log Po/w (WLOGP) : 2.690
Log Po/w (MLOGP) : 2.790
Log Po/w (SILICOS-IT) : 3.240
Consensus Log Po/w : 2.720

Water Solubility

Log S (ESOL) : -3.290
Solubility : 1.21E-01 mg/ml; 5.08E-04 mol/l
Class : Soluble
Log S (Ali) : -2.600
Solubility : 6.03E-01 mg/ml; 2.53E-03 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.350
Solubility : 1.06E-02 mg/ml; 4.46E-05 mol/l
Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 91.006
BBB permeant : 0.605
P-gp substrate : Yes
Metabolism CYP2D6 substrate : No
Metabolism CYP3A4 substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.739

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 : Ergoline and derivatives
Subclass : Clavines and derivatives
Parent Level 1 : Clavines and derivatives