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[ CAS No. 51482-39-4 ] {[proInfo.proName]}

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Chemical Structure| 51482-39-4
Chemical Structure| 51482-39-4
Structure of 51482-39-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 51482-39-4 ]

CAS No. :51482-39-4 MDL No. :MFCD00153466
Formula : C14H22ClNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :PAFVAMWJVIIMQK-YDALLXLXSA-N
M.W : 287.78 Pubchem ID :6452451
Synonyms :
Chemical Name :Methyl (S)-2-amino-3-(4-(tert-butoxy)phenyl)propanoate hydrochloride

Calculated chemistry of [ 51482-39-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 77.74
TPSA : 61.55 ?2

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) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.4
Log Po/w (WLOGP) : 2.71
Log Po/w (MLOGP) : 2.19
Log Po/w (SILICOS-IT) : 2.27
Consensus Log Po/w : 1.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.97
Solubility : 0.306 mg/ml ; 0.00106 mol/l
Class : Soluble
Log S (Ali) : -3.33
Solubility : 0.133 mg/ml ; 0.000463 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.52
Solubility : 0.0861 mg/ml ; 0.000299 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.31

Safety of [ 51482-39-4 ]

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