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[ CAS No. 756817-82-0 ] {[proInfo.proName]}

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Chemical Structure| 756817-82-0
Chemical Structure| 756817-82-0
Structure of 756817-82-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 756817-82-0 ]

CAS No. :756817-82-0 MDL No. :MFCD10696933
Formula : C6H10BN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :JHGMROYFIMQNCI-UHFFFAOYSA-N
M.W : 166.97 Pubchem ID :45088929
Synonyms :

Calculated chemistry of [ 756817-82-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.06
TPSA : 69.48 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) : -7.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.44
Log Po/w (WLOGP) : -1.78
Log Po/w (MLOGP) : -1.62
Log Po/w (SILICOS-IT) : -2.12
Consensus Log Po/w : -1.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.84
Solubility : 24.4 mg/ml ; 0.146 mol/l
Class : Very soluble
Log S (Ali) : -0.55
Solubility : 46.7 mg/ml ; 0.279 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.65
Solubility : 37.6 mg/ml ; 0.225 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.1

Safety of [ 756817-82-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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