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[ CAS No. 210048-05-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 210048-05-8
Chemical Structure| 210048-05-8
Chemical Structure| 210048-05-8
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Product Details of [ 210048-05-8 ]

CAS No. :210048-05-8 MDL No. :MFCD15144617
Formula : C10H18O4 Boiling Point : -
Linear Structure Formula :- InChI Key :OVIXQGZZZJERJO-SSDOTTSWSA-N
M.W : 202.25 Pubchem ID :12602165
Synonyms :

Calculated chemistry of [ 210048-05-8 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.28
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) : -6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 1.46
Log Po/w (WLOGP) : 1.83
Log Po/w (MLOGP) : 1.55
Log Po/w (SILICOS-IT) : 1.36
Consensus Log Po/w : 1.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.62
Solubility : 4.88 mg/ml ; 0.0241 mol/l
Class : Very soluble
Log S (Ali) : -2.4
Solubility : 0.802 mg/ml ; 0.00396 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.4
Solubility : 7.98 mg/ml ; 0.0394 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.67

Safety of [ 210048-05-8 ]

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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