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[ CAS No. 2244678-29-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2244678-29-1
Chemical Structure| 2244678-29-1
Structure of 2244678-29-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 2244678-29-1 ]

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Product Details of [ 2244678-29-1 ]

CAS No. :2244678-29-1 MDL No. :MFCD31697753
Formula : C24H26N2O3S Boiling Point : -
Linear Structure Formula :- InChI Key :VNCIWNGCMAKKEO-UHFFFAOYSA-N
M.W : 422.54 Pubchem ID :137796294
Synonyms :

Calculated chemistry of [ 2244678-29-1 ]

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.21
Num. rotatable bonds : 10
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 120.36
TPSA : 74.86 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.78
Log Po/w (XLOGP3) : 4.65
Log Po/w (WLOGP) : 5.67
Log Po/w (MLOGP) : 3.74
Log Po/w (SILICOS-IT) : 3.74
Consensus Log Po/w : 4.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.17
Solubility : 0.00284 mg/ml ; 0.00000671 mol/l
Class : Moderately soluble
Log S (Ali) : -5.95
Solubility : 0.000476 mg/ml ; 0.00000113 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.6
Solubility : 0.00000106 mg/ml ; 0.0000000025 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 2.81

Safety of [ 2244678-29-1 ]

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:
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