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[ CAS No. 1262886-63-4 ] {[proInfo.proName]}

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Chemical Structure| 1262886-63-4
Chemical Structure| 1262886-63-4
Structure of 1262886-63-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1262886-63-4 ]

CAS No. :1262886-63-4 MDL No. :MFCD19381837
Formula : C24H27NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :QIEFPAUZXDGSBE-JOCHJYFZSA-N
M.W : 393.48 Pubchem ID :59189568
Synonyms :

Calculated chemistry of [ 1262886-63-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.33
Num. rotatable bonds : 12
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 113.54
TPSA : 75.63 ?2

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) : -4.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.29
Log Po/w (XLOGP3) : 5.59
Log Po/w (WLOGP) : 5.11
Log Po/w (MLOGP) : 3.57
Log Po/w (SILICOS-IT) : 4.94
Consensus Log Po/w : 4.5

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -5.32
Solubility : 0.0019 mg/ml ; 0.00000484 mol/l
Class : Moderately soluble
Log S (Ali) : -6.94
Solubility : 0.0000452 mg/ml ; 0.000000115 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.92
Solubility : 0.0000472 mg/ml ; 0.00000012 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.13

Safety of [ 1262886-63-4 ]

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:
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