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[ CAS No. 421580-26-9 ] {[proInfo.proName]}

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Chemical Structure| 421580-26-9
Chemical Structure| 421580-26-9
Structure of 421580-26-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 421580-26-9 ]

CAS No. :421580-26-9 MDL No. :MFCD26383603
Formula : C9H7BrClN Boiling Point : -
Linear Structure Formula :- InChI Key :RIRLBGYZMSIHBI-UHFFFAOYSA-N
M.W : 244.52 Pubchem ID :71607417
Synonyms :

Calculated chemistry of [ 421580-26-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.41
TPSA : 12.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.33
Log Po/w (WLOGP) : 3.8
Log Po/w (MLOGP) : 2.85
Log Po/w (SILICOS-IT) : 3.17
Consensus Log Po/w : 2.63

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.07
Solubility : 0.0208 mg/ml ; 0.000085 mol/l
Class : Moderately soluble
Log S (Ali) : -3.28
Solubility : 0.129 mg/ml ; 0.000528 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.56
Solubility : 0.00675 mg/ml ; 0.0000276 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 421580-26-9 ]

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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