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[ CAS No. 905972-84-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 905972-84-1
Chemical Structure| 905972-84-1
Structure of 905972-84-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 905972-84-1 ]

CAS No. :905972-84-1 MDL No. :MFCD19443503
Formula : C14H23N5 Boiling Point : -
Linear Structure Formula :- InChI Key :BAPSPLZXQMZGAY-UHFFFAOYSA-N
M.W : 261.37 Pubchem ID :121225764
Synonyms :

Calculated chemistry of [ 905972-84-1 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.64
Num. rotatable bonds : 7
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 77.52
TPSA : 56.39 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) : -5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : -1.63
Log Po/w (XLOGP3) : 3.95
Log Po/w (WLOGP) : 3.0
Log Po/w (MLOGP) : 0.8
Log Po/w (SILICOS-IT) : 2.37
Consensus Log Po/w : 1.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.68
Solubility : 0.0544 mg/ml ; 0.000208 mol/l
Class : Soluble
Log S (Ali) : -4.83
Solubility : 0.00383 mg/ml ; 0.0000146 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.2
Solubility : 0.165 mg/ml ; 0.000632 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.34

Safety of [ 905972-84-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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