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[ CAS No. 99494-01-6 ] {[proInfo.proName]}

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Chemical Structure| 99494-01-6
Chemical Structure| 99494-01-6
Structure of 99494-01-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 99494-01-6 ]

CAS No. :99494-01-6 MDL No. :MFCD07368622
Formula : C6H13NO Boiling Point : -
Linear Structure Formula :- InChI Key :VCOJPHPOVDIRJK-ZCFIWIBFSA-N
M.W : 115.17 Pubchem ID :11007868
Synonyms :

Calculated chemistry of [ 99494-01-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.81
TPSA : 23.47 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 0.13
Log Po/w (WLOGP) : -0.31
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 0.51
Consensus Log Po/w : 0.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.57
Solubility : 31.0 mg/ml ; 0.269 mol/l
Class : Very soluble
Log S (Ali) : -0.18
Solubility : 76.3 mg/ml ; 0.662 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.26
Solubility : 63.9 mg/ml ; 0.555 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 99494-01-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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