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[ CAS No. 745784-12-7 ] {[proInfo.proName]}

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Chemical Structure| 745784-12-7
Chemical Structure| 745784-12-7
Structure of 745784-12-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 745784-12-7 ]

CAS No. :745784-12-7 MDL No. :MFCD03095375
Formula : C9H8BNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :DWHCQRBWSBKHMI-UHFFFAOYSA-N
M.W : 172.98 Pubchem ID :22173501
Synonyms :

Calculated chemistry of [ 745784-12-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 51.57
TPSA : 53.35 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.13
Log Po/w (WLOGP) : -0.09
Log Po/w (MLOGP) : 0.04
Log Po/w (SILICOS-IT) : -0.17
Consensus Log Po/w : 0.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.13
Solubility : 1.29 mg/ml ; 0.00745 mol/l
Class : Soluble
Log S (Ali) : -1.84
Solubility : 2.48 mg/ml ; 0.0143 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.59
Solubility : 0.448 mg/ml ; 0.00259 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 745784-12-7 ]

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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