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CAS No. : | 1021868-92-7 | MDL No. : | MFCD04974534 |
Formula : | C23H26ClNO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NJTUORMLOPXPBY-UHFFFAOYSA-N |
M.W : | 367.91 | Pubchem ID : | 176406 |
Synonyms : |
ZM 39923 (hydrochloride);Janus-Associated Kinase 3 Inhibitor IV;JAK3 Inhibitor IV;ZM39923 hydrochloride
|
Chemical Name : | 3-(Benzyl(isopropyl)amino)-1-(naphthalen-2-yl)propan-1-one hydrochloride |
Num. heavy atoms : | 26 |
Num. arom. heavy atoms : | 16 |
Fraction Csp3 : | 0.26 |
Num. rotatable bonds : | 7 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 112.53 |
TPSA : | 20.31 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -4.34 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 5.92 |
Log Po/w (WLOGP) : | 5.97 |
Log Po/w (MLOGP) : | 4.46 |
Log Po/w (SILICOS-IT) : | 5.34 |
Consensus Log Po/w : | 4.34 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 1.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -5.84 |
Solubility : | 0.000527 mg/ml ; 0.00000143 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -6.12 |
Solubility : | 0.000279 mg/ml ; 0.000000757 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -7.88 |
Solubility : | 0.00000481 mg/ml ; 0.0000000131 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.04 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
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