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[ CAS No. 1888305-96-1 ] {[proInfo.proName]}

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Chemical Structure| 1888305-96-1
Chemical Structure| 1888305-96-1
Structure of 1888305-96-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1888305-96-1 ]

CAS No. :1888305-96-1 MDL No. :MFCD32174287
Formula : C17H11BrFN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ATKCERYALDNMPL-UHFFFAOYSA-N
M.W : 388.19 Pubchem ID :118959080
Synonyms :

Calculated chemistry of [ 1888305-96-1 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.0
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 90.33
TPSA : 74.85 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.74
Log Po/w (XLOGP3) : 2.94
Log Po/w (WLOGP) : 4.02
Log Po/w (MLOGP) : 1.81
Log Po/w (SILICOS-IT) : 4.15
Consensus Log Po/w : 2.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.29
Solubility : 0.0198 mg/ml ; 0.0000509 mol/l
Class : Moderately soluble
Log S (Ali) : -4.17
Solubility : 0.026 mg/ml ; 0.000067 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.28
Solubility : 0.0000203 mg/ml ; 0.0000000522 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.71

Safety of [ 1888305-96-1 ]

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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