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[ CAS No. 88641-55-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 88641-55-8
Chemical Structure| 88641-55-8
Structure of 88641-55-8 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 88641-55-8 ]

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Product Details of [ 88641-55-8 ]

CAS No. :88641-55-8 MDL No. :MFCD00149970
Formula : C16H38ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :FODWRUPJCKASBN-UHFFFAOYSA-M
M.W : 295.93 Pubchem ID :16212273
Synonyms :

Calculated chemistry of [ 88641-55-8 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 12
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 90.3
TPSA : 9.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : -1.44
Log Po/w (XLOGP3) : 0.98
Log Po/w (WLOGP) : 1.94
Log Po/w (MLOGP) : 0.09
Log Po/w (SILICOS-IT) : 4.71
Consensus Log Po/w : 1.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.5
Solubility : 9.35 mg/ml ; 0.0316 mol/l
Class : Very soluble
Log S (Ali) : -0.76
Solubility : 51.2 mg/ml ; 0.173 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -6.35
Solubility : 0.000133 mg/ml ; 0.000000449 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.94

Safety of [ 88641-55-8 ]

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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