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[ CAS No. 1807017-49-7 ] {[proInfo.proName]}

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Chemical Structure| 1807017-49-7
Chemical Structure| 1807017-49-7
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Product Details of [ 1807017-49-7 ]

CAS No. :1807017-49-7 MDL No. :MFCD28166247
Formula : C7H3BrClFO Boiling Point : -
Linear Structure Formula :- InChI Key :MELBOBDPFXOLBX-UHFFFAOYSA-N
M.W : 237.45 Pubchem ID :118797003
Synonyms :

Calculated chemistry of [ 1807017-49-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.5
TPSA : 17.07 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) : -5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 2.8
Log Po/w (WLOGP) : 3.47
Log Po/w (MLOGP) : 3.2
Log Po/w (SILICOS-IT) : 3.72
Consensus Log Po/w : 3.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.41
Solubility : 0.0916 mg/ml ; 0.000386 mol/l
Class : Soluble
Log S (Ali) : -2.82
Solubility : 0.363 mg/ml ; 0.00153 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.1
Solubility : 0.0189 mg/ml ; 0.0000794 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 1807017-49-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H317-H319 Packing Group:N/A
GHS Pictogram:
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