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[ CAS No. 866135-66-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 866135-66-2
Chemical Structure| 866135-66-2
Chemical Structure| 866135-66-2
Structure of 866135-66-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 866135-66-2 ]

CAS No. :866135-66-2 MDL No. :MFCD06496194
Formula : C8H7BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :LPEITAUQQRNUAI-UHFFFAOYSA-N
M.W : 211.06 Pubchem ID :5260645
Synonyms :

Calculated chemistry of [ 866135-66-2 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.86
TPSA : 17.3 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) : -5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 3.15
Log Po/w (WLOGP) : 2.41
Log Po/w (MLOGP) : 1.79
Log Po/w (SILICOS-IT) : 2.07
Consensus Log Po/w : 2.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.74
Solubility : 0.0385 mg/ml ; 0.000183 mol/l
Class : Soluble
Log S (Ali) : -3.18
Solubility : 0.138 mg/ml ; 0.000656 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.0985 mg/ml ; 0.000467 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 866135-66-2 ]

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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