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[ CAS No. 1177316-44-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1177316-44-7
Chemical Structure| 1177316-44-7
Structure of 1177316-44-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1177316-44-7 ]

CAS No. :1177316-44-7 MDL No. :MFCD11099473
Formula : C9H11ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :KZLPYAMQKGFHBF-UHFFFAOYSA-N
M.W : 182.65 Pubchem ID :42937397
Synonyms :

Calculated chemistry of [ 1177316-44-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.6
TPSA : 49.81 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.7
Log Po/w (WLOGP) : 2.06
Log Po/w (MLOGP) : 1.47
Log Po/w (SILICOS-IT) : 1.57
Consensus Log Po/w : 1.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.35
Solubility : 0.821 mg/ml ; 0.00449 mol/l
Class : Soluble
Log S (Ali) : -2.36
Solubility : 0.795 mg/ml ; 0.00435 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.54
Solubility : 0.529 mg/ml ; 0.0029 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.76

Safety of [ 1177316-44-7 ]

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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