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[ CAS No. 7084-11-9 ] {[proInfo.proName]}

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Chemical Structure| 7084-11-9
Chemical Structure| 7084-11-9
Structure of 7084-11-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 7084-11-9 ]

CAS No. :7084-11-9 MDL No. :MFCD00012503
Formula : C8H17N3.xHCl Boiling Point : -
Linear Structure Formula :- InChI Key :FPQQSJJWHUJYPU-UHFFFAOYSA-N
M.W : 155.25(free base) Pubchem ID :2723939
Synonyms :

Calculated chemistry of [ 7084-11-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.49
TPSA : 27.96 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) : -5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.67
Log Po/w (WLOGP) : 1.93
Log Po/w (MLOGP) : 1.29
Log Po/w (SILICOS-IT) : 1.72
Consensus Log Po/w : 1.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.38
Solubility : 0.798 mg/ml ; 0.00416 mol/l
Class : Soluble
Log S (Ali) : -2.91
Solubility : 0.236 mg/ml ; 0.00123 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.12
Solubility : 1.45 mg/ml ; 0.00759 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.22

Safety of [ 7084-11-9 ]

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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