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[ CAS No. 638-59-5 ] {[proInfo.proName]}

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Chemical Structure| 638-59-5
Chemical Structure| 638-59-5
Structure of 638-59-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 638-59-5 ]

CAS No. :638-59-5 MDL No. :MFCD00053737
Formula : C16H32O2 Boiling Point : -
Linear Structure Formula :- InChI Key :IOUUIFSIQMVYKP-UHFFFAOYSA-N
M.W : 256.42 Pubchem ID :12531
Synonyms :

Calculated chemistry of [ 638-59-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.94
Num. rotatable bonds : 14
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 80.31
TPSA : 26.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.18
Log Po/w (XLOGP3) : 6.66
Log Po/w (WLOGP) : 5.25
Log Po/w (MLOGP) : 4.19
Log Po/w (SILICOS-IT) : 5.4
Consensus Log Po/w : 5.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.7
Solubility : 0.0051 mg/ml ; 0.0000199 mol/l
Class : Moderately soluble
Log S (Ali) : -7.01
Solubility : 0.0000248 mg/ml ; 0.0000000967 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.61
Solubility : 0.000629 mg/ml ; 0.00000245 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.46

Safety of [ 638-59-5 ]

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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