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[ CAS No. 75937-12-1 ] {[proInfo.proName]}

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Chemical Structure| 75937-12-1
Chemical Structure| 75937-12-1
Structure of 75937-12-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 75937-12-1 ]

CAS No. :75937-12-1 MDL No. :MFCD01862954
Formula : C11H23NO3 Boiling Point : -
Linear Structure Formula :NH3O(CH2)6C5H8O2 InChI Key :BDLPJHZUTLGFON-UHFFFAOYSA-N
M.W : 217.31 Pubchem ID :4146612
Synonyms :
Chemical Name :Boc-Ahx-ol

Calculated chemistry of [ 75937-12-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.91
Num. rotatable bonds : 9
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 60.67
TPSA : 58.56 ?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) : -6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.88
Log Po/w (XLOGP3) : 1.67
Log Po/w (WLOGP) : 2.06
Log Po/w (MLOGP) : 1.55
Log Po/w (SILICOS-IT) : 1.63
Consensus Log Po/w : 1.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.65
Solubility : 4.92 mg/ml ; 0.0226 mol/l
Class : Very soluble
Log S (Ali) : -2.51
Solubility : 0.666 mg/ml ; 0.00306 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.69
Solubility : 0.442 mg/ml ; 0.00203 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.2

Safety of [ 75937-12-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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