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[ CAS No. 1291487-29-0 ] {[proInfo.proName]}

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Chemical Structure| 1291487-29-0
Chemical Structure| 1291487-29-0
Structure of 1291487-29-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1291487-29-0 ]

CAS No. :1291487-29-0 MDL No. :MFCD18837584
Formula : C6H7ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :HWUHHMYNWTYPRL-UHFFFAOYSA-N
M.W : 174.59 Pubchem ID :53393790
Synonyms :

Calculated chemistry of [ 1291487-29-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.57
TPSA : 76.21 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.83
Log Po/w (WLOGP) : 1.17
Log Po/w (MLOGP) : -1.36
Log Po/w (SILICOS-IT) : 0.03
Consensus Log Po/w : 0.13

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.78
Solubility : 2.88 mg/ml ; 0.0165 mol/l
Class : Very soluble
Log S (Ali) : -2.01
Solubility : 1.69 mg/ml ; 0.00971 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.01
Solubility : 17.1 mg/ml ; 0.0977 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.39

Safety of [ 1291487-29-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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