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[ CAS No. 68370-47-8 ] {[proInfo.proName]}

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Chemical Structure| 68370-47-8
Chemical Structure| 68370-47-8
Structure of 68370-47-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 68370-47-8 ]

CAS No. :68370-47-8 MDL No. :MFCD27953044
Formula : C15H20O3 Boiling Point : -
Linear Structure Formula :- InChI Key :RDJAFOWISVMOJY-PWNZVWSESA-N
M.W : 248.32 Pubchem ID :442279
Synonyms :

Calculated chemistry of [ 68370-47-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 69.41
TPSA : 46.53 ?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) : -6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.58
Log Po/w (XLOGP3) : 1.34
Log Po/w (WLOGP) : 2.36
Log Po/w (MLOGP) : 2.47
Log Po/w (SILICOS-IT) : 2.73
Consensus Log Po/w : 2.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.22
Solubility : 1.48 mg/ml ; 0.00597 mol/l
Class : Soluble
Log S (Ali) : -1.92
Solubility : 2.99 mg/ml ; 0.0121 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.69
Solubility : 0.501 mg/ml ; 0.00202 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.23

Safety of [ 68370-47-8 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302-H312-H315-H319 Packing Group:
GHS Pictogram:
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