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[ CAS No. 53448-09-2 ] {[proInfo.proName]}

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Chemical Structure| 53448-09-2
Chemical Structure| 53448-09-2
Structure of 53448-09-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 53448-09-2 ]

CAS No. :53448-09-2 MDL No. :MFCD00004734
Formula : C6H15NO Boiling Point : -
Linear Structure Formula :- InChI Key :VPSSPAXIFBTOHY-ZCFIWIBFSA-N
M.W : 117.19 Pubchem ID :2724002
Synonyms :
(-)-Leucinol
Chemical Name :(R)-2-Amino-4-methylpentan-1-ol

Calculated chemistry of [ 53448-09-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 34.83
TPSA : 46.25 ?2

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) : -6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 0.36
Log Po/w (WLOGP) : 0.35
Log Po/w (MLOGP) : 0.61
Log Po/w (SILICOS-IT) : 0.2
Consensus Log Po/w : 0.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.6
Solubility : 29.8 mg/ml ; 0.254 mol/l
Class : Very soluble
Log S (Ali) : -0.9
Solubility : 14.9 mg/ml ; 0.127 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.57
Solubility : 31.3 mg/ml ; 0.267 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.21

Safety of [ 53448-09-2 ]

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