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[ CAS No. 103873-80-9 ] {[proInfo.proName]}

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Chemical Structure| 103873-80-9
Chemical Structure| 103873-80-9
Structure of 103873-80-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 103873-80-9 ]

CAS No. :103873-80-9 MDL No. :MFCD23705662
Formula : C8H7BrN2S Boiling Point : -
Linear Structure Formula :- InChI Key :IVXQBGMLYMGHFZ-UHFFFAOYSA-N
M.W : 243.12 Pubchem ID :92045739
Synonyms :

Calculated chemistry of [ 103873-80-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.69
TPSA : 67.15 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : 3.09
Log Po/w (WLOGP) : 2.96
Log Po/w (MLOGP) : 2.32
Log Po/w (SILICOS-IT) : 3.52
Consensus Log Po/w : 2.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.85
Solubility : 0.0344 mg/ml ; 0.000142 mol/l
Class : Soluble
Log S (Ali) : -4.17
Solubility : 0.0165 mg/ml ; 0.0000679 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.86
Solubility : 0.0338 mg/ml ; 0.000139 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.18

Safety of [ 103873-80-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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