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[ CAS No. 1206641-45-3 ] {[proInfo.proName]}

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Chemical Structure| 1206641-45-3
Chemical Structure| 1206641-45-3
Structure of 1206641-45-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1206641-45-3 ]

CAS No. :1206641-45-3 MDL No. :MFCD16294544
Formula : C16H26BNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :PEMLGAZFFSJSCW-UHFFFAOYSA-N
M.W : 291.19 Pubchem ID :68571784
Synonyms :

Calculated chemistry of [ 1206641-45-3 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.62
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 86.36
TPSA : 41.93 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) : -6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 1.26
Log Po/w (MLOGP) : 1.05
Log Po/w (SILICOS-IT) : 1.62
Consensus Log Po/w : 1.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.82
Solubility : 0.436 mg/ml ; 0.0015 mol/l
Class : Soluble
Log S (Ali) : -2.57
Solubility : 0.785 mg/ml ; 0.0027 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.35
Solubility : 0.0129 mg/ml ; 0.0000445 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.97

Safety of [ 1206641-45-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362-P403+P233-P501 UN#:
Hazard Statements:H302-H312-H332 Packing Group:
GHS Pictogram:
Same Skeleton Products
Historical Records

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