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[ CAS No. 7540-51-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 7540-51-4
Chemical Structure| 7540-51-4
Structure of 7540-51-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 7540-51-4 ]

CAS No. :7540-51-4 MDL No. :MFCD00063214
Formula : C10H20O Boiling Point : No data available
Linear Structure Formula :- InChI Key :QMVPMAAFGQKVCJ-JTQLQIEISA-N
M.W : 156.27 Pubchem ID :7793
Synonyms :
Chemical Name :(S)-3,7-Dimethyloct-6-en-1-ol

Calculated chemistry of [ 7540-51-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 5
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.87
TPSA : 20.23 ?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) : -4.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.78
Log Po/w (XLOGP3) : 3.91
Log Po/w (WLOGP) : 2.75
Log Po/w (MLOGP) : 2.7
Log Po/w (SILICOS-IT) : 2.51
Consensus Log Po/w : 2.93

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.179 mg/ml ; 0.00114 mol/l
Class : Soluble
Log S (Ali) : -4.03
Solubility : 0.0145 mg/ml ; 0.0000926 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.21
Solubility : 0.964 mg/ml ; 0.00617 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.61

Safety of [ 7540-51-4 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H315-H317-H319 Packing Group:
GHS Pictogram:
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