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[ CAS No. 651058-97-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 651058-97-8
Chemical Structure| 651058-97-8
Chemical Structure| 651058-97-8
Structure of 651058-97-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 651058-97-8 ]

CAS No. :651058-97-8 MDL No. :MFCD22491082
Formula : C9H7ClO4 Boiling Point : -
Linear Structure Formula :- InChI Key :YHXPAIMKXLFOOT-UHFFFAOYSA-N
M.W : 214.60 Pubchem ID :67215037
Synonyms :

Calculated chemistry of [ 651058-97-8 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.69
TPSA : 63.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.58
Log Po/w (XLOGP3) : 2.04
Log Po/w (WLOGP) : 1.82
Log Po/w (MLOGP) : 2.08
Log Po/w (SILICOS-IT) : 1.76
Consensus Log Po/w : 1.86

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.57
Solubility : 0.571 mg/ml ; 0.00266 mol/l
Class : Soluble
Log S (Ali) : -3.0
Solubility : 0.213 mg/ml ; 0.000991 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.47
Solubility : 0.725 mg/ml ; 0.00338 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 651058-97-8 ]

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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