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[ CAS No. 1832671-96-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1832671-96-1
Chemical Structure| 1832671-96-1
Structure of 1832671-96-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1832671-96-1 ]

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Product Details of [ 1832671-96-1 ]

CAS No. :1832671-96-1 MDL No. :MFCD31813647
Formula : C16H15BrN2O5S Boiling Point : -
Linear Structure Formula :- InChI Key :KVGNGFGTOSOVPB-UHFFFAOYSA-N
M.W : 427.27 Pubchem ID :134159768
Synonyms :

Calculated chemistry of [ 1832671-96-1 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.19
Num. rotatable bonds : 5
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 96.77
TPSA : 99.04 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.77
Log Po/w (XLOGP3) : 3.26
Log Po/w (WLOGP) : 4.61
Log Po/w (MLOGP) : 1.64
Log Po/w (SILICOS-IT) : 2.66
Consensus Log Po/w : 2.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.66
Solubility : 0.00942 mg/ml ; 0.000022 mol/l
Class : Moderately soluble
Log S (Ali) : -5.01
Solubility : 0.00414 mg/ml ; 0.00000968 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.8
Solubility : 0.0000676 mg/ml ; 0.000000158 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.3

Safety of [ 1832671-96-1 ]

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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