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[ CAS No. 1017781-49-5 ] {[proInfo.proName]}

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Chemical Structure| 1017781-49-5
Chemical Structure| 1017781-49-5
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Product Details of [ 1017781-49-5 ]

CAS No. :1017781-49-5 MDL No. :MFCD09997718
Formula : C19H24BrNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :HYPNRUMOHGUQHU-UHFFFAOYSA-N
M.W : 410.30 Pubchem ID :49760125
Synonyms :

Calculated chemistry of [ 1017781-49-5 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.53
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 103.82
TPSA : 63.68 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.64
Log Po/w (XLOGP3) : 3.49
Log Po/w (WLOGP) : 3.86
Log Po/w (MLOGP) : 2.5
Log Po/w (SILICOS-IT) : 3.73
Consensus Log Po/w : 3.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.3
Solubility : 0.0207 mg/ml ; 0.0000503 mol/l
Class : Moderately soluble
Log S (Ali) : -4.51
Solubility : 0.0127 mg/ml ; 0.0000309 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.86
Solubility : 0.00569 mg/ml ; 0.0000139 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.59

Safety of [ 1017781-49-5 ]

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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