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[ CAS No. 106391-86-0 ] {[proInfo.proName]}

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Chemical Structure| 106391-86-0
Chemical Structure| 106391-86-0
Structure of 106391-86-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 106391-86-0 ]

CAS No. :106391-86-0 MDL No. :MFCD00235912
Formula : C8H17NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :PDAFIZPRSXHMCO-ZCFIWIBFSA-N
M.W : 175.23 Pubchem ID :13200309
Synonyms :
Chemical Name :Boc-D-Alaninol

Calculated chemistry of [ 106391-86-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.25
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) : -6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.16
Log Po/w (XLOGP3) : 0.68
Log Po/w (WLOGP) : 0.89
Log Po/w (MLOGP) : 0.63
Log Po/w (SILICOS-IT) : 0.2
Consensus Log Po/w : 0.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.02
Solubility : 16.6 mg/ml ; 0.0945 mol/l
Class : Very soluble
Log S (Ali) : -1.49
Solubility : 5.71 mg/ml ; 0.0326 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.09
Solubility : 14.1 mg/ml ; 0.0805 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.56

Safety of [ 106391-86-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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