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[ CAS No. 210302-17-3 ] {[proInfo.proName]}

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Chemical Structure| 210302-17-3
Chemical Structure| 210302-17-3
Structure of 210302-17-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 210302-17-3 ]

CAS No. :210302-17-3 MDL No. :MFCD00373912
Formula : C16H10F2N6O Boiling Point : -
Linear Structure Formula :- InChI Key :OEGJBRZAJRPPHL-UHFFFAOYSA-N
M.W : 340.29 Pubchem ID :565708
Synonyms :
Chemical Name :N5,N6-Bis(2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

Calculated chemistry of [ 210302-17-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 21
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 7.0
Num. H-bond donors : 2.0
Molar Refractivity : 86.4
TPSA : 88.76 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.0
Log Po/w (XLOGP3) : 3.66
Log Po/w (WLOGP) : 4.62
Log Po/w (MLOGP) : 3.61
Log Po/w (SILICOS-IT) : 2.5
Consensus Log Po/w : 3.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.61
Solubility : 0.00829 mg/ml ; 0.0000244 mol/l
Class : Moderately soluble
Log S (Ali) : -5.21
Solubility : 0.00208 mg/ml ; 0.00000612 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.46
Solubility : 0.0000118 mg/ml ; 0.0000000347 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.23

Safety of [ 210302-17-3 ]

Signal Word:Danger Class:9
Precautionary Statements:P201-P264-P280-P301+P330+P331-P312 UN#:3077
Hazard Statements:H302-H361-H372-H410 Packing Group:
GHS Pictogram:
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