Home Cart 0 Sign in  

[ CAS No. 1204144-28-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1204144-28-4
Chemical Structure| 1204144-28-4
Structure of 1204144-28-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1204144-28-4 ]

Related Doc. of [ 1204144-28-4 ]

Alternatived Products of [ 1204144-28-4 ]

Product Details of [ 1204144-28-4 ]

CAS No. :1204144-28-4 MDL No. :
Formula : C21H21N3O2S Boiling Point : -
Linear Structure Formula :- InChI Key :MCUJKPPARUPFJM-UWCCDQBKSA-N
M.W : 379.48 Pubchem ID :58423153
Synonyms :

Calculated chemistry of [ 1204144-28-4 ]

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.24
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 116.72
TPSA : 100.73 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 3.56
Log Po/w (WLOGP) : 2.73
Log Po/w (MLOGP) : 2.38
Log Po/w (SILICOS-IT) : 3.16
Consensus Log Po/w : 2.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.57
Solubility : 0.0103 mg/ml ; 0.0000271 mol/l
Class : Moderately soluble
Log S (Ali) : -5.36
Solubility : 0.00165 mg/ml ; 0.00000436 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.79
Solubility : 0.000618 mg/ml ; 0.00000163 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.07

Safety of [ 1204144-28-4 ]

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:

Application In Synthesis of [ 1204144-28-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 1204144-28-4 ]
Same Skeleton Products
Historical Records