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[ CAS No. 1072944-98-9 ] {[proInfo.proName]}

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Chemical Structure| 1072944-98-9
Chemical Structure| 1072944-98-9
Structure of 1072944-98-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1072944-98-9 ]

CAS No. :1072944-98-9 MDL No. :MFCD11504960
Formula : C15H24BNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :DZQURIUJAGTAFW-UHFFFAOYSA-N
M.W : 293.17 Pubchem ID :46739108
Synonyms :

Calculated chemistry of [ 1072944-98-9 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.67
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 83.11
TPSA : 49.69 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.95
Log Po/w (WLOGP) : 2.57
Log Po/w (MLOGP) : 1.42
Log Po/w (SILICOS-IT) : 1.07
Consensus Log Po/w : 1.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.43
Solubility : 0.109 mg/ml ; 0.000373 mol/l
Class : Soluble
Log S (Ali) : -3.66
Solubility : 0.0647 mg/ml ; 0.000221 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.27
Solubility : 0.156 mg/ml ; 0.000533 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.49

Safety of [ 1072944-98-9 ]

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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