Home Cart 0 Sign in  

[ CAS No. 405169-16-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 405169-16-6
Chemical Structure| 405169-16-6
Structure of 405169-16-6 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 405169-16-6 ]

Related Doc. of [ 405169-16-6 ]

Alternatived Products of [ 405169-16-6 ]

Product Details of [ 405169-16-6 ]

CAS No. :405169-16-6 MDL No. :MFCD10565680
Formula : C21H21FN6O Boiling Point : -
Linear Structure Formula :- InChI Key :PIQCTGMSNWUMAF-UHFFFAOYSA-N
M.W : 392.43 Pubchem ID :135398510
Synonyms :
CHIR-258;TKI258

Calculated chemistry of [ 405169-16-6 ]

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 19
Fraction Csp3 : 0.24
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 120.28
TPSA : 94.04 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.26
Log Po/w (XLOGP3) : 1.64
Log Po/w (WLOGP) : 2.21
Log Po/w (MLOGP) : 2.31
Log Po/w (SILICOS-IT) : 3.27
Consensus Log Po/w : 2.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.66
Solubility : 0.086 mg/ml ; 0.000219 mol/l
Class : Soluble
Log S (Ali) : -3.23
Solubility : 0.232 mg/ml ; 0.000592 mol/l
Class : Soluble
Log S (SILICOS-IT) : -6.66
Solubility : 0.0000866 mg/ml ; 0.000000221 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.2

Safety of [ 405169-16-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
Historical Records