Home Cart 0 Sign in  
X

[ CAS No. 862729-12-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 862729-12-2
Chemical Structure| 862729-12-2
Chemical Structure| 862729-12-2
Structure of 862729-12-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 862729-12-2 ]

Related Doc. of [ 862729-12-2 ]

Alternatived Products of [ 862729-12-2 ]

Product Details of [ 862729-12-2 ]

CAS No. :862729-12-2 MDL No. :MFCD22566154
Formula : C6H6IN5 Boiling Point : -
Linear Structure Formula :- InChI Key :XDRBSXBQEOQZKM-UHFFFAOYSA-N
M.W : 275.05 Pubchem ID :59424181
Synonyms :

Calculated chemistry of [ 862729-12-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.71
TPSA : 69.62 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.49
Log Po/w (XLOGP3) : 0.52
Log Po/w (WLOGP) : 0.56
Log Po/w (MLOGP) : 0.92
Log Po/w (SILICOS-IT) : 0.72
Consensus Log Po/w : 0.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.43
Solubility : 1.03 mg/ml ; 0.00373 mol/l
Class : Soluble
Log S (Ali) : -1.55
Solubility : 7.7 mg/ml ; 0.028 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.32
Solubility : 1.32 mg/ml ; 0.00481 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.34

Safety of [ 862729-12-2 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P270-P301+P312-P330-P501 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:
Same Skeleton Products
Historical Records