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[ CAS No. 100760-04-1 ] {[proInfo.proName]}

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Chemical Structure| 100760-04-1
Chemical Structure| 100760-04-1
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Product Details of [ 100760-04-1 ]

CAS No. :100760-04-1 MDL No. :MFCD06201860
Formula : C8H9BrO Boiling Point : -
Linear Structure Formula :- InChI Key :XTDTYSBVMBQIBT-LURJTMIESA-N
M.W :201.06 Pubchem ID :2734890
Synonyms :

Calculated chemistry of [ 100760-04-1 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.08
TPSA : 20.23 Ų

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) : -6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.28
Log Po/w (XLOGP3) : 2.13
Log Po/w (WLOGP) : 2.18
Log Po/w (MLOGP) : 2.61
Log Po/w (SILICOS-IT) : 2.51
Consensus Log Po/w : 2.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.81
Solubility : 0.314 mg/ml ; 0.00156 mol/l
Class : Soluble
Log S (Ali) : -2.19
Solubility : 1.31 mg/ml ; 0.00651 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.12
Solubility : 0.154 mg/ml ; 0.000767 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 100760-04-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H312-H315-H319-H332-H335-H402 Packing Group:N/A
GHS Pictogram:
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