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[ CAS No. 199982-02-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 199982-02-0
Chemical Structure| 199982-02-0
Chemical Structure| 199982-02-0
Structure of 199982-02-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 199982-02-0 ]

CAS No. :199982-02-0 MDL No. :MFCD16619281
Formula : C16H17I Boiling Point : -
Linear Structure Formula :- InChI Key :KTEKHPDWAMYUBP-UHFFFAOYSA-N
M.W : 336.21 Pubchem ID :53417225
Synonyms :

Calculated chemistry of [ 199982-02-0 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.25
Num. rotatable bonds : 4
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 83.98
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.58
Log Po/w (XLOGP3) : 6.08
Log Po/w (WLOGP) : 5.3
Log Po/w (MLOGP) : 5.67
Log Po/w (SILICOS-IT) : 6.05
Consensus Log Po/w : 5.34

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.01
Solubility : 0.000326 mg/ml ; 0.00000097 mol/l
Class : Poorly soluble
Log S (Ali) : -5.86
Solubility : 0.000464 mg/ml ; 0.00000138 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.43
Solubility : 0.0000123 mg/ml ; 0.0000000367 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.25

Safety of [ 199982-02-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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