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[ CAS No. 146004-84-4 ] {[proInfo.proName]}

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Chemical Structure| 146004-84-4
Chemical Structure| 146004-84-4
Structure of 146004-84-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 146004-84-4 ]

CAS No. :146004-84-4 MDL No. :MFCD31698928
Formula : C22H37NO6 Boiling Point : -
Linear Structure Formula :- InChI Key :INOQSIYQNSSVBB-UHFFFAOYSA-N
M.W : 411.53 Pubchem ID :15289551
Synonyms :

Calculated chemistry of [ 146004-84-4 ]

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.82
Num. rotatable bonds : 19
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 116.02
TPSA : 100.98 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.15
Log Po/w (XLOGP3) : 5.87
Log Po/w (WLOGP) : 4.54
Log Po/w (MLOGP) : 3.15
Log Po/w (SILICOS-IT) : 5.2
Consensus Log Po/w : 4.58

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -4.84
Solubility : 0.00601 mg/ml ; 0.0000146 mol/l
Class : Moderately soluble
Log S (Ali) : -7.76
Solubility : 0.0000071 mg/ml ; 0.0000000173 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.55
Solubility : 0.00115 mg/ml ; 0.00000279 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.81

Safety of [ 146004-84-4 ]

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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