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[ CAS No. 701261-35-0 ] {[proInfo.proName]}

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Chemical Structure| 701261-35-0
Chemical Structure| 701261-35-0
Structure of 701261-35-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 701261-35-0 ]

CAS No. :701261-35-0 MDL No. :MFCD09750464
Formula : C5H13BO2 Boiling Point : -
Linear Structure Formula :- InChI Key :VCPOZKMTAGEGOT-UHFFFAOYSA-N
M.W : 115.97 Pubchem ID :16218386
Synonyms :

Calculated chemistry of [ 701261-35-0 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 35.02
TPSA : 40.46 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) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.25
Log Po/w (WLOGP) : 0.51
Log Po/w (MLOGP) : 0.23
Log Po/w (SILICOS-IT) : -1.32
Consensus Log Po/w : 0.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.21
Solubility : 7.08 mg/ml ; 0.061 mol/l
Class : Very soluble
Log S (Ali) : -1.7
Solubility : 2.32 mg/ml ; 0.02 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.33
Solubility : 54.1 mg/ml ; 0.467 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 701261-35-0 ]

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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