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[ CAS No. 123-95-5 ] {[proInfo.proName]}

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Chemical Structure| 123-95-5
Chemical Structure| 123-95-5
Structure of 123-95-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 123-95-5 ]

CAS No. :123-95-5 MDL No. :MFCD00026669
Formula : C22H44O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ULBTUVJTXULMLP-UHFFFAOYSA-N
M.W : 340.58 Pubchem ID :31278
Synonyms :
Chemical Name :Butyl octadecanoate

Calculated chemistry of [ 123-95-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.95
Num. rotatable bonds : 20
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 109.15
TPSA : 26.3 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -1.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 5.66
Log Po/w (XLOGP3) : 9.76
Log Po/w (WLOGP) : 7.59
Log Po/w (MLOGP) : 5.58
Log Po/w (SILICOS-IT) : 8.04
Consensus Log Po/w : 7.33

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.78
Solubility : 0.0000565 mg/ml ; 0.000000166 mol/l
Class : Poorly soluble
Log S (Ali) : -10.23
Solubility : 0.00000002 mg/ml ; 0.0000000001 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -8.0
Solubility : 0.0000034 mg/ml ; 0.00000001 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.28

Safety of [ 123-95-5 ]

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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