Alternatived Products of [ 4707-32-8 ] Product Details of [ 4707-32-8 ]
CAS No. : | 4707-32-8 | MDL No. : | MFCD01712233 |
Formula : |
C15H14O3 | Boiling Point : | - |
Linear Structure Formula : | (C13H8O)O2(CH3)2 | InChI Key : | QZPQTZZNNJUOLS-UHFFFAOYSA-N |
M.W : |
242.27
| Pubchem ID : | 3885 |
Synonyms : |
ARQ-501;NSC-26326;SL 11001;NSC 629749;Beta-Lapachone
| Chemical Name : | 2,2-Dimethyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione |
Calculated chemistry of [ 4707-32-8 ] Expand+
Physicochemical Properties
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 67.86 |
TPSA : | 43.37 Ų |
Pharmacokinetics
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.22 cm/s |
Lipophilicity
Log Po/w (iLOGP) : | 2.23 |
Log Po/w (XLOGP3) : | 2.2 |
Log Po/w (WLOGP) : | 2.75 |
Log Po/w (MLOGP) : | 1.4 |
Log Po/w (SILICOS-IT) : | 3.53 |
Consensus Log Po/w : | 2.42 |
Druglikeness
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Water Solubility
Log S (ESOL) : | -2.97 |
Solubility : | 0.257 mg/ml ; 0.00106 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.74 |
Solubility : | 0.436 mg/ml ; 0.0018 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.59 |
Solubility : | 0.00617 mg/ml ; 0.0000255 mol/l |
Class : | Moderately soluble |
Medicinal Chemistry
PAINS : | 2.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.24 |