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[ CAS No. 1227269-07-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1227269-07-9
Chemical Structure| 1227269-07-9
Chemical Structure| 1227269-07-9
Structure of 1227269-07-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1227269-07-9 ]

CAS No. :1227269-07-9 MDL No. :MFCD16875728
Formula : C9H7ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :IRNJLQBICRVUAE-UHFFFAOYSA-N
M.W : 210.62 Pubchem ID :74890500
Synonyms :

Calculated chemistry of [ 1227269-07-9 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.38
TPSA : 54.98 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) : -6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.34
Log Po/w (XLOGP3) : 2.03
Log Po/w (WLOGP) : 2.0
Log Po/w (MLOGP) : 1.61
Log Po/w (SILICOS-IT) : 2.47
Consensus Log Po/w : 1.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.77
Solubility : 0.359 mg/ml ; 0.0017 mol/l
Class : Soluble
Log S (Ali) : -2.81
Solubility : 0.324 mg/ml ; 0.00154 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.61
Solubility : 0.0517 mg/ml ; 0.000245 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 1227269-07-9 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:
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