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[ CAS No. 1082040-90-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1082040-90-1
Chemical Structure| 1082040-90-1
Chemical Structure| 1082040-90-1
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Product Details of [ 1082040-90-1 ]

CAS No. :1082040-90-1 MDL No. :MFCD11845520
Formula : C7H4BrClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :SCNMQFXKQROQTL-UHFFFAOYSA-N
M.W : 231.48 Pubchem ID :53393408
Synonyms :

Calculated chemistry of [ 1082040-90-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.8
TPSA : 28.68 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 2.72
Log Po/w (WLOGP) : 2.98
Log Po/w (MLOGP) : 1.92
Log Po/w (SILICOS-IT) : 3.35
Consensus Log Po/w : 2.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.59
Solubility : 0.0589 mg/ml ; 0.000255 mol/l
Class : Soluble
Log S (Ali) : -2.98
Solubility : 0.245 mg/ml ; 0.00106 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.39
Solubility : 0.00952 mg/ml ; 0.0000411 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 1082040-90-1 ]

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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