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[ CAS No. 70315-70-7 ] {[proInfo.proName]}

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Chemical Structure| 70315-70-7
Chemical Structure| 70315-70-7
Structure of 70315-70-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 70315-70-7 ]

CAS No. :70315-70-7 MDL No. :MFCD07781652
Formula : C7H4IN3O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :GZCGNGLOCQEDMT-UHFFFAOYSA-N
M.W : 289.03 Pubchem ID :12475306
Synonyms :

Calculated chemistry of [ 70315-70-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.63
TPSA : 74.5 ?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) : -6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.97
Log Po/w (XLOGP3) : 2.07
Log Po/w (WLOGP) : 2.08
Log Po/w (MLOGP) : 2.03
Log Po/w (SILICOS-IT) : 0.8
Consensus Log Po/w : 1.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.38
Solubility : 0.12 mg/ml ; 0.000415 mol/l
Class : Soluble
Log S (Ali) : -3.26
Solubility : 0.157 mg/ml ; 0.000545 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.23
Solubility : 0.168 mg/ml ; 0.000582 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.3

Safety of [ 70315-70-7 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:
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