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[ CAS No. 767-05-5 ] {[proInfo.proName]}

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Chemical Structure| 767-05-5
Chemical Structure| 767-05-5
Structure of 767-05-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 767-05-5 ]

CAS No. :767-05-5 MDL No. :MFCD00001393
Formula : C8H16O Boiling Point : -
Linear Structure Formula :- InChI Key :IBMXMCXCSPGCDQ-UHFFFAOYSA-N
M.W : 128.21 Pubchem ID :69842
Synonyms :

Calculated chemistry of [ 767-05-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.62
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) : -5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.23
Log Po/w (XLOGP3) : 2.45
Log Po/w (WLOGP) : 1.95
Log Po/w (MLOGP) : 1.83
Log Po/w (SILICOS-IT) : 2.15
Consensus Log Po/w : 2.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.98
Solubility : 1.34 mg/ml ; 0.0105 mol/l
Class : Very soluble
Log S (Ali) : -2.52
Solubility : 0.389 mg/ml ; 0.00303 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.64
Solubility : 2.96 mg/ml ; 0.0231 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.55

Safety of [ 767-05-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H302-H319 Packing Group:N/A
GHS Pictogram:
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