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[ CAS No. 276872-90-3 ] {[proInfo.proName]}

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Chemical Structure| 276872-90-3
Chemical Structure| 276872-90-3
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Product Details of [ 276872-90-3 ]

CAS No. :276872-90-3 MDL No. :MFCD07779386
Formula : C11H19NO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :RZXGVMMKJKHHAN-UHFFFAOYSA-N
M.W : 213.27 Pubchem ID :23509699
Synonyms :

Calculated chemistry of [ 276872-90-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.91
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.41
TPSA : 42.07 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.82
Log Po/w (XLOGP3) : 1.11
Log Po/w (WLOGP) : 1.41
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 1.62
Consensus Log Po/w : 1.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.66
Solubility : 4.63 mg/ml ; 0.0217 mol/l
Class : Very soluble
Log S (Ali) : -1.59
Solubility : 5.53 mg/ml ; 0.0259 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.51
Solubility : 6.56 mg/ml ; 0.0308 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.38

Safety of [ 276872-90-3 ]

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