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[ CAS No. 3268-21-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3268-21-1
Chemical Structure| 3268-21-1
Structure of 3268-21-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 3268-21-1 ]

CAS No. :3268-21-1 MDL No. :MFCD00142554
Formula : C10H12I2 Boiling Point : -
Linear Structure Formula :- InChI Key :YSKCEXICRGEWDI-UHFFFAOYSA-N
M.W : 386.01 Pubchem ID :5182526
Synonyms :

Calculated chemistry of [ 3268-21-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 71.74
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.01
Log Po/w (XLOGP3) : 4.68
Log Po/w (WLOGP) : 4.13
Log Po/w (MLOGP) : 5.21
Log Po/w (SILICOS-IT) : 5.62
Consensus Log Po/w : 4.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.55
Solubility : 0.00108 mg/ml ; 0.00000281 mol/l
Class : Moderately soluble
Log S (Ali) : -4.41
Solubility : 0.0151 mg/ml ; 0.0000391 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.78
Solubility : 0.000641 mg/ml ; 0.00000166 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.91

Safety of [ 3268-21-1 ]

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