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[ CAS No. 1197193-30-8 ] {[proInfo.proName]}

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Chemical Structure| 1197193-30-8
Chemical Structure| 1197193-30-8
Structure of 1197193-30-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1197193-30-8 ]

CAS No. :1197193-30-8 MDL No. :MFCD12964050
Formula : C7H7BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :CZQFHUXIWZYQGP-UHFFFAOYSA-N
M.W : 231.05 Pubchem ID :52987579
Synonyms :

Calculated chemistry of [ 1197193-30-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.82
TPSA : 52.08 ?2

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) : -7.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 0.38
Log Po/w (WLOGP) : 1.42
Log Po/w (MLOGP) : 0.64
Log Po/w (SILICOS-IT) : 1.71
Consensus Log Po/w : 1.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.68
Solubility : 4.78 mg/ml ; 0.0207 mol/l
Class : Very soluble
Log S (Ali) : -1.04
Solubility : 21.1 mg/ml ; 0.0914 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.99
Solubility : 0.235 mg/ml ; 0.00102 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 1197193-30-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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