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[ CAS No. 68385-95-5 ] {[proInfo.proName]}

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Chemical Structure| 68385-95-5
Chemical Structure| 68385-95-5
Structure of 68385-95-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 68385-95-5 ]

CAS No. :68385-95-5 MDL No. :MFCD00179571
Formula : C7H4Br2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :WLZCMGXAEXFAQA-UHFFFAOYSA-N
M.W : 275.93 Pubchem ID :2734082
Synonyms :

Calculated chemistry of [ 68385-95-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.96
TPSA : 49.81 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 2.89
Log Po/w (WLOGP) : 2.67
Log Po/w (MLOGP) : 2.28
Log Po/w (SILICOS-IT) : 2.44
Consensus Log Po/w : 2.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.78
Solubility : 0.0463 mg/ml ; 0.000168 mol/l
Class : Soluble
Log S (Ali) : -3.6
Solubility : 0.0699 mg/ml ; 0.000253 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.83
Solubility : 0.0411 mg/ml ; 0.000149 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.84

Safety of [ 68385-95-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302+H312+H332 Packing Group:N/A
GHS Pictogram:
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