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[ CAS No. 477557-80-5 ]

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3d Animation Molecule Structure of 477557-80-5
Chemical Structure| 477557-80-5
Chemical Structure| 477557-80-5
Structure of 477557-80-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 477557-80-5 ]

CAS No. :477557-80-5 MDL No. :MFCD12911824
Formula : C17H30 Boiling Point : -
Linear Structure Formula :- InChI Key :KHDBEDDPFRHGCN-UHFFFAOYSA-N
M.W :234.42 Pubchem ID :12097469
Synonyms :

Calculated chemistry of [ 477557-80-5 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 4
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 79.13
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.98
Log Po/w (XLOGP3) : 7.4
Log Po/w (WLOGP) : 5.59
Log Po/w (MLOGP) : 6.14
Log Po/w (SILICOS-IT) : 4.97
Consensus Log Po/w : 5.62

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.69
Solubility : 0.000477 mg/ml ; 0.00000204 mol/l
Class : Moderately soluble
Log S (Ali) : -7.23
Solubility : 0.0000138 mg/ml ; 0.0000000589 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -3.94
Solubility : 0.0268 mg/ml ; 0.000114 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.73

Safety of [ 477557-80-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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