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[ CAS No. 754211-05-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 754211-05-7
Chemical Structure| 754211-05-7
Chemical Structure| 754211-05-7
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Product Details of [ 754211-05-7 ]

CAS No. :754211-05-7 MDL No. :MFCD18073831
Formula : C6H2Cl2IN3 Boiling Point : -
Linear Structure Formula :- InChI Key :RJTIQNFZPDTAMI-UHFFFAOYSA-N
M.W : 313.91 Pubchem ID :23539599
Synonyms :

Calculated chemistry of [ 754211-05-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.72
TPSA : 30.19 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) : -6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 2.9
Log Po/w (WLOGP) : 2.64
Log Po/w (MLOGP) : 2.67
Log Po/w (SILICOS-IT) : 2.72
Consensus Log Po/w : 2.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.17
Solubility : 0.0213 mg/ml ; 0.0000679 mol/l
Class : Moderately soluble
Log S (Ali) : -3.19
Solubility : 0.201 mg/ml ; 0.000639 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.88
Solubility : 0.0416 mg/ml ; 0.000132 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.29

Safety of [ 754211-05-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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