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[ CAS No. 1555820-10-4 ] {[proInfo.proName]}

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Chemical Structure| 1555820-10-4
Chemical Structure| 1555820-10-4
Structure of 1555820-10-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1555820-10-4 ]

CAS No. :1555820-10-4 MDL No. :MFCD28048915
Formula : C4H5IN2 Boiling Point : -
Linear Structure Formula :- InChI Key :SOPCMQAOTNXTBK-UHFFFAOYSA-N
M.W : 208.00 Pubchem ID :14573935
Synonyms :

Calculated chemistry of [ 1555820-10-4 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.27
TPSA : 28.68 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) : -6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.09
Log Po/w (XLOGP3) : 1.3
Log Po/w (WLOGP) : 1.32
Log Po/w (MLOGP) : 0.99
Log Po/w (SILICOS-IT) : 2.47
Consensus Log Po/w : 1.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.48
Solubility : 0.693 mg/ml ; 0.00333 mol/l
Class : Soluble
Log S (Ali) : -1.5
Solubility : 6.54 mg/ml ; 0.0314 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.58
Solubility : 0.548 mg/ml ; 0.00264 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 1555820-10-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:
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