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[ CAS No. 101803-06-9 ] {[proInfo.proName]}

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Chemical Structure| 101803-06-9
Chemical Structure| 101803-06-9
Structure of 101803-06-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 101803-06-9 ]

CAS No. :101803-06-9 MDL No. :MFCD18412677
Formula : C5H5IN2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :HWROBHLYCJFWCE-UHFFFAOYSA-N
M.W : 236.01 Pubchem ID :10513944
Synonyms :

Calculated chemistry of [ 101803-06-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.24
TPSA : 35.01 Ų

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) : -6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : 1.16
Log Po/w (WLOGP) : 1.09
Log Po/w (MLOGP) : 0.69
Log Po/w (SILICOS-IT) : 1.89
Consensus Log Po/w : 1.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.46
Solubility : 0.816 mg/ml ; 0.00346 mol/l
Class : Soluble
Log S (Ali) : -1.49
Solubility : 7.63 mg/ml ; 0.0323 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.74
Solubility : 0.432 mg/ml ; 0.00183 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 101803-06-9 ]

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