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[ CAS No. 13301-04-7 ] {[proInfo.proName]}

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Chemical Structure| 13301-04-7
Chemical Structure| 13301-04-7
Structure of 13301-04-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 13301-04-7 ]

CAS No. :13301-04-7 MDL No. :MFCD11976863
Formula : C6H4Br2N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :OHKYQPNNVGHVOT-UHFFFAOYSA-N
M.W : 295.92 Pubchem ID :45480449
Synonyms :

Calculated chemistry of [ 13301-04-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.71
TPSA : 52.08 ?2

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) : -6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : 2.02
Log Po/w (WLOGP) : 1.79
Log Po/w (MLOGP) : 0.66
Log Po/w (SILICOS-IT) : 2.12
Consensus Log Po/w : 1.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.19
Solubility : 0.193 mg/ml ; 0.000653 mol/l
Class : Soluble
Log S (Ali) : -2.74
Solubility : 0.537 mg/ml ; 0.00182 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.42
Solubility : 0.111 mg/ml ; 0.000377 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.26

Safety of [ 13301-04-7 ]

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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