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[ CAS No. 1809004-78-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1809004-78-1
Chemical Structure| 1809004-78-1
Chemical Structure| 1809004-78-1
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Product Details of [ 1809004-78-1 ]

CAS No. :1809004-78-1 MDL No. :MFCD30188747
Formula : C10H8BrNO2S Boiling Point : -
Linear Structure Formula :- InChI Key :ZHRKEWABTRJANA-UHFFFAOYSA-N
M.W : 286.15 Pubchem ID :92132481
Synonyms :

Calculated chemistry of [ 1809004-78-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.2
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 63.41
TPSA : 67.43 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.64
Log Po/w (XLOGP3) : 3.11
Log Po/w (WLOGP) : 3.24
Log Po/w (MLOGP) : 2.08
Log Po/w (SILICOS-IT) : 3.96
Consensus Log Po/w : 3.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.82
Solubility : 0.0434 mg/ml ; 0.000152 mol/l
Class : Soluble
Log S (Ali) : -4.19
Solubility : 0.0183 mg/ml ; 0.0000639 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.3
Solubility : 0.0144 mg/ml ; 0.0000504 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.55

Safety of [ 1809004-78-1 ]

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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