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[ CAS No. 1381929-04-9 ] {[proInfo.proName]}

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Chemical Structure| 1381929-04-9
Chemical Structure| 1381929-04-9
Structure of 1381929-04-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1381929-04-9 ]

CAS No. :1381929-04-9 MDL No. :MFCD12758712
Formula : C10H12Cl2FN Boiling Point : -
Linear Structure Formula :- InChI Key :MEQDBZDOFUTQML-HNCPQSOCSA-N
M.W : 236.11 Pubchem ID :66519714
Synonyms :

Calculated chemistry of [ 1381929-04-9 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.36
TPSA : 12.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.34
Log Po/w (WLOGP) : 3.42
Log Po/w (MLOGP) : 3.34
Log Po/w (SILICOS-IT) : 3.52
Consensus Log Po/w : 2.72

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.66
Solubility : 0.0517 mg/ml ; 0.000219 mol/l
Class : Soluble
Log S (Ali) : -3.27
Solubility : 0.127 mg/ml ; 0.000537 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.23
Solubility : 0.014 mg/ml ; 0.0000593 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.2

Safety of [ 1381929-04-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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