PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : 6,7-Dihydroxy-indan-4-carbaldehyde
PCNDIDOT0979
Pubchem CID : 24901150
Molecular formula: C10H10O3

Molecular weight : 178.180

Canonical SMILES : C1CC2=C(C1)C(=C(C=C2C=O)O)O

Synonymes : 6,7-dihydroxy-indan-4-carbaldehyde

Structure
3D structure 2D structure
24901150
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C10H10O3
Molecular weight (g/mol) : 178.180
Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.300
Num. rotatable bonds : 1
Num. H-bond acceptors : 3
Num. H-bond donors : 2
Molar Refractivity : 48.500
Plasma TPSA : 57.530

Lipophilicity

Log Po/w (iLOGP) : 1.380
Log Po/w (XLOGP3) : 1.510
Log Po/w (WLOGP) : 1.400
Log Po/w (MLOGP) : 0.740
Log Po/w (SILICOS-IT) : 2.220
Consensus Log Po/w : 1.450

Water Solubility

Log S (ESOL) : -2.170
Solubility : 1.20E+00 mg/ml; 6.74E-03 mol/l
Class : Soluble
Log S (Ali) : -2.330
Solubility : 8.41E-01 mg/ml; 4.72E-03 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.020
Solubility : 1.69E+00 mg/ml; 9.46E-03 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 92.283
BBB permeant : -0.246
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) : -2.851

Druglikeness

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

Phytochemical classification

Kingdom : Organic compounds
Superclass : Benzenoids
Class : Indanes
Subclass :
Parent Level 1 : Indanes