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[ CAS No. 1259370-15-4 ] {[proInfo.proName]}

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Chemical Structure| 1259370-15-4
Chemical Structure| 1259370-15-4
Structure of 1259370-15-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1259370-15-4 ]

CAS No. :1259370-15-4 MDL No. :MFCD07374986
Formula : C7H9BFNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :YMAWRCDGUJRSMO-UHFFFAOYSA-N
M.W : 184.96 Pubchem ID :49760396
Synonyms :

Calculated chemistry of [ 1259370-15-4 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.32
TPSA : 62.58 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.53
Log Po/w (WLOGP) : -0.28
Log Po/w (MLOGP) : -0.4
Log Po/w (SILICOS-IT) : -0.46
Consensus Log Po/w : -0.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.46
Solubility : 6.35 mg/ml ; 0.0343 mol/l
Class : Very soluble
Log S (Ali) : -1.42
Solubility : 7.11 mg/ml ; 0.0384 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.73
Solubility : 3.46 mg/ml ; 0.0187 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.41

Safety of [ 1259370-15-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 UN#:
Hazard Statements:H302-H312-H332 Packing Group:
GHS Pictogram:
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