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[ CAS No. 1028745-48-3 ]

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Chemical Structure| 1028745-48-3
Chemical Structure| 1028745-48-3
Structure of 1028745-48-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1028745-48-3 ]

CAS No. :1028745-48-3 MDL No. :MFCD18261459
Formula : C10H14BNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :BNVDCDBRMLRMGQ-UHFFFAOYSA-N
M.W :223.03 Pubchem ID :59469479
Synonyms :

Calculated chemistry of [ 1028745-48-3 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 58.75
TPSA : 71.81 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) : -7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.47
Log Po/w (WLOGP) : -0.68
Log Po/w (MLOGP) : -0.71
Log Po/w (SILICOS-IT) : -0.61
Consensus Log Po/w : -0.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.6
Solubility : 5.62 mg/ml ; 0.0252 mol/l
Class : Very soluble
Log S (Ali) : -1.55
Solubility : 6.33 mg/ml ; 0.0284 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.56
Solubility : 6.11 mg/ml ; 0.0274 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.49

Safety of [ 1028745-48-3 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:
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