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[ CAS No. 1149705-71-4 ] {[proInfo.proName]}

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Chemical Structure| 1149705-71-4
Chemical Structure| 1149705-71-4
Structure of 1149705-71-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1149705-71-4 ]

CAS No. :1149705-71-4 MDL No. :MFCD22124888
Formula : C29H37N5O3 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 503.64 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 1149705-71-4 ]

Physicochemical Properties

Num. heavy atoms : 37
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.52
Num. rotatable bonds : 10
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 148.19
TPSA : 117.42 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.42
Log Po/w (XLOGP3) : 4.7
Log Po/w (WLOGP) : 3.59
Log Po/w (MLOGP) : 2.44
Log Po/w (SILICOS-IT) : 3.68
Consensus Log Po/w : 3.56

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.5
Solubility : 0.00158 mg/ml ; 0.00000314 mol/l
Class : Moderately soluble
Log S (Ali) : -6.89
Solubility : 0.0000643 mg/ml ; 0.000000128 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.75
Solubility : 0.00009 mg/ml ; 0.000000179 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 5.55

Safety of [ 1149705-71-4 ]

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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