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[ CAS No. 1379347-49-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1379347-49-5
Chemical Structure| 1379347-49-5
Chemical Structure| 1379347-49-5
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Product Details of [ 1379347-49-5 ]

CAS No. :1379347-49-5 MDL No. :MFCD18910335
Formula : C6H6BrNO2S Boiling Point : -
Linear Structure Formula :- InChI Key :RYHZBKZOGZTSDD-UHFFFAOYSA-N
M.W : 236.09 Pubchem ID :71756534
Synonyms :

Calculated chemistry of [ 1379347-49-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.7
TPSA : 80.56 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.03
Log Po/w (XLOGP3) : 2.13
Log Po/w (WLOGP) : 1.89
Log Po/w (MLOGP) : 1.08
Log Po/w (SILICOS-IT) : 2.36
Consensus Log Po/w : 1.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.85
Solubility : 0.333 mg/ml ; 0.00141 mol/l
Class : Soluble
Log S (Ali) : -3.45
Solubility : 0.0831 mg/ml ; 0.000352 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.24
Solubility : 1.35 mg/ml ; 0.00571 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.48

Safety of [ 1379347-49-5 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:
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