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[ CAS No. 1392804-41-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1392804-41-9
Chemical Structure| 1392804-41-9
Chemical Structure| 1392804-41-9
Structure of 1392804-41-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1392804-41-9 ]

CAS No. :1392804-41-9 MDL No. :MFCD23106162
Formula : C8H14O3 Boiling Point : -
Linear Structure Formula :- InChI Key :CXBVPPWGWUOBMX-WDSKDSINSA-N
M.W : 158.20 Pubchem ID :72207732
Synonyms :

Calculated chemistry of [ 1392804-41-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.64
TPSA : 46.53 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) : -6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 0.79
Log Po/w (WLOGP) : 0.57
Log Po/w (MLOGP) : 0.69
Log Po/w (SILICOS-IT) : 0.83
Consensus Log Po/w : 0.99

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.19
Solubility : 10.3 mg/ml ; 0.0651 mol/l
Class : Very soluble
Log S (Ali) : -1.35
Solubility : 7.1 mg/ml ; 0.0449 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.78
Solubility : 26.3 mg/ml ; 0.166 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.79

Safety of [ 1392804-41-9 ]

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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