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[ CAS No. 2102411-80-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2102411-80-1
Chemical Structure| 2102411-80-1
Chemical Structure| 2102411-80-1
Structure of 2102411-80-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2102411-80-1 ]

CAS No. :2102411-80-1 MDL No. :MFCD31543783
Formula : C9H7FN2 Boiling Point : -
Linear Structure Formula :- InChI Key :NAQGBWDTPWLTFB-UHFFFAOYSA-N
M.W : 162.16 Pubchem ID :134129721
Synonyms :

Calculated chemistry of [ 2102411-80-1 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.11
TPSA : 38.91 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.51
Log Po/w (XLOGP3) : 1.61
Log Po/w (WLOGP) : 2.38
Log Po/w (MLOGP) : 1.61
Log Po/w (SILICOS-IT) : 2.14
Consensus Log Po/w : 1.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.48
Solubility : 0.541 mg/ml ; 0.00334 mol/l
Class : Soluble
Log S (Ali) : -2.04
Solubility : 1.48 mg/ml ; 0.00914 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.61
Solubility : 0.0398 mg/ml ; 0.000245 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 2102411-80-1 ]

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