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[ CAS No. 82834-12-6 ] {[proInfo.proName]}

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Chemical Structure| 82834-12-6
Chemical Structure| 82834-12-6
Structure of 82834-12-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 82834-12-6 ]

CAS No. :82834-12-6 MDL No. :MFCD07782126
Formula : C10H19NO4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :AUVAVXHAOCLQBF-YUMQZZPRSA-N
M.W : 217.26 Pubchem ID :10015159
Synonyms :
Chemical Name :N-[(S)-1-Carbethoxy-1-butyl]-L-alanine

Calculated chemistry of [ 82834-12-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 8
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 56.04
TPSA : 75.63 ?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) : -8.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : -0.91
Log Po/w (WLOGP) : 0.78
Log Po/w (MLOGP) : -1.49
Log Po/w (SILICOS-IT) : 0.81
Consensus Log Po/w : 0.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.09
Solubility : 178.0 mg/ml ; 0.821 mol/l
Class : Very soluble
Log S (Ali) : -0.2
Solubility : 139.0 mg/ml ; 0.638 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.48
Solubility : 7.28 mg/ml ; 0.0335 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.7

Safety of [ 82834-12-6 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:
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