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[ CAS No. 939758-78-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 939758-78-8
Chemical Structure| 939758-78-8
Chemical Structure| 939758-78-8
Structure of 939758-78-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 939758-78-8 ]

CAS No. :939758-78-8 MDL No. :MFCD08544276
Formula : C9H9F2N Boiling Point : -
Linear Structure Formula :- InChI Key :CVKXXRUGRVDIBD-UHFFFAOYSA-N
M.W :169.17 Pubchem ID :16244393
Synonyms :

Calculated chemistry of [ 939758-78-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.26
TPSA : 12.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.04
Log Po/w (XLOGP3) : 2.5
Log Po/w (WLOGP) : 2.59
Log Po/w (MLOGP) : 2.9
Log Po/w (SILICOS-IT) : 3.23
Consensus Log Po/w : 2.65

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.83
Solubility : 0.248 mg/ml ; 0.00147 mol/l
Class : Soluble
Log S (Ali) : -2.4
Solubility : 0.676 mg/ml ; 0.004 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.83
Solubility : 0.025 mg/ml ; 0.000148 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 939758-78-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P312-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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