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[ CAS No. 173306-43-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 173306-43-9
Chemical Structure| 173306-43-9
Structure of 173306-43-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 173306-43-9 ]

CAS No. :173306-43-9 MDL No. :
Formula : C22H28 Boiling Point : -
Linear Structure Formula :- InChI Key :CLRHFAMMZFURPE-UHFFFAOYSA-N
M.W : 292.46 Pubchem ID :20539034
Synonyms :

Calculated chemistry of [ 173306-43-9 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.45
Num. rotatable bonds : 4
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 98.15
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.22
Log Po/w (XLOGP3) : 7.78
Log Po/w (WLOGP) : 6.74
Log Po/w (MLOGP) : 6.82
Log Po/w (SILICOS-IT) : 6.57
Consensus Log Po/w : 6.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.69
Solubility : 0.0000591 mg/ml ; 0.000000202 mol/l
Class : Poorly soluble
Log S (Ali) : -7.62
Solubility : 0.00000694 mg/ml ; 0.0000000237 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.7
Solubility : 0.00000589 mg/ml ; 0.0000000201 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.1

Safety of [ 173306-43-9 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P273-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362+P364-P501 UN#:
Hazard Statements:H315-H319-H413 Packing Group:
GHS Pictogram:
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