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[ CAS No. 917342-29-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 917342-29-1
Chemical Structure| 917342-29-1
Structure of 917342-29-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 917342-29-1 ]

CAS No. :917342-29-1 MDL No. :MFCD03844626
Formula : C13H25NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :KTNFSGIXLVLQNK-UHFFFAOYSA-N
M.W : 243.34 Pubchem ID :24720929
Synonyms :
Chemical Name :tert-Butyl (trans-4-(2-hydroxyethyl)cyclohexyl)carbamate

Calculated chemistry of [ 917342-29-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.92
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 68.17
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) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.89
Log Po/w (XLOGP3) : 2.13
Log Po/w (WLOGP) : 2.45
Log Po/w (MLOGP) : 1.71
Log Po/w (SILICOS-IT) : 1.65
Consensus Log Po/w : 2.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.29
Solubility : 1.23 mg/ml ; 0.00507 mol/l
Class : Soluble
Log S (Ali) : -2.99
Solubility : 0.248 mg/ml ; 0.00102 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.28
Solubility : 1.28 mg/ml ; 0.00527 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.13

Safety of [ 917342-29-1 ]

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