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[ CAS No. 1290540-34-9 ] {[proInfo.proName]}

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Chemical Structure| 1290540-34-9
Chemical Structure| 1290540-34-9
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Product Details of [ 1290540-34-9 ]

CAS No. :1290540-34-9 MDL No. :MFCD30737825
Formula : C13H24O4 Boiling Point : -
Linear Structure Formula :- InChI Key :YREOXBTXUJZJEC-UHFFFAOYSA-N
M.W : 244.33 Pubchem ID :88285899
Synonyms :

Calculated chemistry of [ 1290540-34-9 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.85
Num. rotatable bonds : 10
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 67.7
TPSA : 63.6 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) : -5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.85
Log Po/w (XLOGP3) : 2.87
Log Po/w (WLOGP) : 3.14
Log Po/w (MLOGP) : 2.4
Log Po/w (SILICOS-IT) : 2.81
Consensus Log Po/w : 2.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.5
Solubility : 0.767 mg/ml ; 0.00314 mol/l
Class : Soluble
Log S (Ali) : -3.86
Solubility : 0.0333 mg/ml ; 0.000136 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.99
Solubility : 0.248 mg/ml ; 0.00102 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.24

Safety of [ 1290540-34-9 ]

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:
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