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[ CAS No. 1598386-14-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1598386-14-1
Chemical Structure| 1598386-14-1
Chemical Structure| 1598386-14-1
Structure of 1598386-14-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1598386-14-1 ]

CAS No. :1598386-14-1 MDL No. :MFCD27996806
Formula : C6H7ClN4 Boiling Point : -
Linear Structure Formula :- InChI Key :AEUXXLQIBZNQNK-UHFFFAOYSA-N
M.W : 170.60 Pubchem ID :73554847
Synonyms :

Calculated chemistry of [ 1598386-14-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.36
TPSA : 56.21 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) : -6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.29
Log Po/w (WLOGP) : 1.12
Log Po/w (MLOGP) : 0.47
Log Po/w (SILICOS-IT) : -0.2
Consensus Log Po/w : 0.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.32
Solubility : 0.824 mg/ml ; 0.00483 mol/l
Class : Soluble
Log S (Ali) : -2.07
Solubility : 1.45 mg/ml ; 0.00851 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.32
Solubility : 8.15 mg/ml ; 0.0478 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 1598386-14-1 ]

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