PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Vasicinol
PCNDIDV0010
Pubchem CID : 442934
Molecular formula: C11H12N2O2

Molecular weight : 204.220

Canonical SMILES : C1CN2CC3=C(C=CC(=C3)O)N=C2C1O

Synonymes : Vasicinol|5081-51-6|(3S)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-3,7-diol|C10743|AC1L9DOK|CHEBI:9935|AKOS040762482|Q27108521|(3S)-1H,2H,3H,9H-PYRROLO[2,1-B]QUINAZOLINE-3,7-DIOL

Structure
3D structure 2D structure
442934
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C11H12N2O2
Molecular weight (g/mol) : 204.220
Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.360
Num. rotatable bonds : 0
Num. H-bond acceptors : 3
Num. H-bond donors : 2
Molar Refractivity : 64.130
Plasma TPSA : 56.060

Lipophilicity

Log Po/w (iLOGP) : 1.400
Log Po/w (XLOGP3) : 0.090
Log Po/w (WLOGP) : 0.090
Log Po/w (MLOGP) : 0.990
Log Po/w (SILICOS-IT) : 1.280
Consensus Log Po/w : 0.770

Water Solubility

Log S (ESOL) : -1.460
Solubility : 7.10E+00 mg/ml; 3.48E-02 mol/l
Class : Very soluble
Log S (Ali) : -0.820
Solubility : 3.08E+01 mg/ml; 1.51E-01 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.770
Solubility : 3.44E+00 mg/ml; 1.69E-02 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 80.398
BBB permeant : -0.294
P-gp substrate : Yes
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) : -3.091

Druglikeness

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

Phytochemical classification

Kingdom : Organic compounds
Superclass : Organoheterocyclic compounds
Class : Diazanaphthalenes
Subclass : Benzodiazines
Parent Level 1 : Quinazolines