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[ CAS No. 55723-45-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 55723-45-0
Chemical Structure| 55723-45-0
Structure of 55723-45-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 55723-45-0 ]

CAS No. :55723-45-0 MDL No. :MFCD02094394
Formula : C14H19NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :JSHXJPFZKBRLFU-CMPLNLGQSA-N
M.W : 265.31 Pubchem ID :7010366
Synonyms :
N-Benzyloxycarbonyl-D-alloisoleucine

Calculated chemistry of [ 55723-45-0 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.43
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 71.3
TPSA : 75.63 Ų

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) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 1.9
Log Po/w (WLOGP) : 2.26
Log Po/w (MLOGP) : 1.96
Log Po/w (SILICOS-IT) : 1.78
Consensus Log Po/w : 2.0

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.39
Solubility : 1.09 mg/ml ; 0.0041 mol/l
Class : Soluble
Log S (Ali) : -3.11
Solubility : 0.205 mg/ml ; 0.000774 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.19
Solubility : 0.169 mg/ml ; 0.000638 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.06

Safety of [ 55723-45-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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