Home Cart 0 Sign in  

[ CAS No. 446859-33-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 446859-33-2
Chemical Structure| 446859-33-2
Structure of 446859-33-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 446859-33-2 ]

Related Doc. of [ 446859-33-2 ]

Alternatived Products of [ 446859-33-2 ]

Product Details of [ 446859-33-2 ]

CAS No. :446859-33-2 MDL No. :
Formula : C17H13N5 Boiling Point : -
Linear Structure Formula :- InChI Key :LBPKYPYHDKKRFS-UHFFFAOYSA-N
M.W : 287.32 Pubchem ID :449054
Synonyms :

Calculated chemistry of [ 446859-33-2 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 21
Fraction Csp3 : 0.06
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 85.32
TPSA : 67.35 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.6
Log Po/w (XLOGP3) : 2.19
Log Po/w (WLOGP) : 3.39
Log Po/w (MLOGP) : 1.18
Log Po/w (SILICOS-IT) : 3.9
Consensus Log Po/w : 2.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.58
Solubility : 0.0764 mg/ml ; 0.000266 mol/l
Class : Soluble
Log S (Ali) : -3.24
Solubility : 0.166 mg/ml ; 0.000578 mol/l
Class : Soluble
Log S (SILICOS-IT) : -7.21
Solubility : 0.0000178 mg/ml ; 0.0000000618 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.81

Safety of [ 446859-33-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
Historical Records