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[ CAS No. 4943-67-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4943-67-3
Chemical Structure| 4943-67-3
Structure of 4943-67-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 4943-67-3 ]

CAS No. :4943-67-3 MDL No. :MFCD09880090
Formula : C8H8N2 Boiling Point : -
Linear Structure Formula :- InChI Key :WGRRBPXKOSKCJO-UHFFFAOYSA-N
M.W : 132.16 Pubchem ID :11629612
Synonyms :

Calculated chemistry of [ 4943-67-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.06
TPSA : 28.68 ?2

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) : -6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.39
Log Po/w (XLOGP3) : 1.47
Log Po/w (WLOGP) : 1.87
Log Po/w (MLOGP) : 0.91
Log Po/w (SILICOS-IT) : 2.53
Consensus Log Po/w : 1.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.25
Solubility : 0.741 mg/ml ; 0.0056 mol/l
Class : Soluble
Log S (Ali) : -1.68
Solubility : 2.77 mg/ml ; 0.0209 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.26
Solubility : 0.0721 mg/ml ; 0.000546 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.47

Safety of [ 4943-67-3 ]

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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