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[ CAS No. 221681-84-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 221681-84-1
Chemical Structure| 221681-84-1
Chemical Structure| 221681-84-1
Structure of 221681-84-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 221681-84-1 ]

CAS No. :221681-84-1 MDL No. :MFCD07781365
Formula : C7H6ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :CGWACFIMPQAJEH-UHFFFAOYSA-N
M.W : 167.60 Pubchem ID :19354435
Synonyms :

Calculated chemistry of [ 221681-84-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.51
TPSA : 54.7 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) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.73
Log Po/w (XLOGP3) : 1.5
Log Po/w (WLOGP) : 1.81
Log Po/w (MLOGP) : 1.11
Log Po/w (SILICOS-IT) : 1.95
Consensus Log Po/w : 1.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.43
Solubility : 0.623 mg/ml ; 0.00372 mol/l
Class : Soluble
Log S (Ali) : -2.26
Solubility : 0.929 mg/ml ; 0.00554 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.16
Solubility : 0.116 mg/ml ; 0.00069 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 221681-84-1 ]

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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