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[ CAS No. 2361977-52-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2361977-52-6
Chemical Structure| 2361977-52-6
Chemical Structure| 2361977-52-6
Structure of 2361977-52-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2361977-52-6 ]

CAS No. :2361977-52-6 MDL No. :MFCD32695664
Formula : C6H10N3OP Boiling Point : -
Linear Structure Formula :- InChI Key :PGRAEPLJXSJKTR-UHFFFAOYSA-N
M.W : 171.14 Pubchem ID :154727603
Synonyms :

Calculated chemistry of [ 2361977-52-6 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.4
TPSA : 78.68 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.12
Log Po/w (XLOGP3) : -1.22
Log Po/w (WLOGP) : 0.31
Log Po/w (MLOGP) : -1.28
Log Po/w (SILICOS-IT) : 0.12
Consensus Log Po/w : -0.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.47
Solubility : 58.0 mg/ml ; 0.339 mol/l
Class : Very soluble
Log S (Ali) : 0.06
Solubility : 198.0 mg/ml ; 1.15 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -2.08
Solubility : 1.42 mg/ml ; 0.00832 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.9

Safety of [ 2361977-52-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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