Home Cart 0 Sign in  

[ CAS No. 50649-61-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 50649-61-1
Chemical Structure| 50649-61-1
Structure of 50649-61-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 50649-61-1 ]

Related Doc. of [ 50649-61-1 ]

Alternatived Products of [ 50649-61-1 ]

Product Details of [ 50649-61-1 ]

CAS No. :50649-61-1 MDL No. :MFCD11053430
Formula : C17H18O3 Boiling Point : -
Linear Structure Formula :- InChI Key :BXCOVVDVVWZRDC-UHFFFAOYSA-N
M.W : 270.32 Pubchem ID :19088120
Synonyms :

Calculated chemistry of [ 50649-61-1 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.24
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 78.91
TPSA : 35.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.46
Log Po/w (XLOGP3) : 4.64
Log Po/w (WLOGP) : 3.87
Log Po/w (MLOGP) : 3.82
Log Po/w (SILICOS-IT) : 4.19
Consensus Log Po/w : 4.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.49
Solubility : 0.0088 mg/ml ; 0.0000326 mol/l
Class : Moderately soluble
Log S (Ali) : -5.11
Solubility : 0.00209 mg/ml ; 0.00000772 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.93
Solubility : 0.000319 mg/ml ; 0.00000118 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.05

Safety of [ 50649-61-1 ]

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:
Same Skeleton Products
Historical Records