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[ CAS No. 837364-94-0 ] {[proInfo.proName]}

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Chemical Structure| 837364-94-0
Chemical Structure| 837364-94-0
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Product Details of [ 837364-94-0 ]

CAS No. :837364-94-0 MDL No. :MFCD08436095
Formula : C5H5F2N3 Boiling Point : -
Linear Structure Formula :- InChI Key :YDUYJJIXZAXMIJ-UHFFFAOYSA-N
M.W : 145.11 Pubchem ID :12175810
Synonyms :

Calculated chemistry of [ 837364-94-0 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 31.36
TPSA : 50.94 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 : No
Log Kp (skin permeation) : -6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.04
Log Po/w (XLOGP3) : 0.96
Log Po/w (WLOGP) : 1.29
Log Po/w (MLOGP) : 0.6
Log Po/w (SILICOS-IT) : 0.78
Consensus Log Po/w : 0.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.72
Solubility : 2.75 mg/ml ; 0.0189 mol/l
Class : Very soluble
Log S (Ali) : -1.62
Solubility : 3.5 mg/ml ; 0.0241 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.25
Solubility : 0.81 mg/ml ; 0.00558 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.87

Safety of [ 837364-94-0 ]

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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