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CAS No. : | 1375474-54-6 | MDL No. : | MFCD21602628 |
Formula : | C8H10ClN3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NTYADVNWVCFUHI-UHFFFAOYSA-N |
M.W : | 183.64 | Pubchem ID : | 73994760 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 48.6 |
TPSA : | 61.84 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -10.58 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | -4.45 |
Log Po/w (WLOGP) : | 1.17 |
Log Po/w (MLOGP) : | 1.1 |
Log Po/w (SILICOS-IT) : | 0.62 |
Consensus Log Po/w : | -0.31 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | 1.59 |
Solubility : | 7090.0 mg/ml ; 38.6 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 3.77 |
Solubility : | 1080000.0 mg/ml ; 5860.0 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -2.56 |
Solubility : | 0.506 mg/ml ; 0.00275 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.51 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 | UN#: | |
Hazard Statements: | H302-H312-H315-H319-H332-H335 | Packing Group: | |
GHS Pictogram: |
A1352995[ 936755-58-7 ]
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