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[ CAS No. 1784377-21-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1784377-21-4
Chemical Structure| 1784377-21-4
Chemical Structure| 1784377-21-4
Structure of 1784377-21-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1784377-21-4 ]

CAS No. :1784377-21-4 MDL No. :N/A
Formula : C10H8BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :DIGRTBWUIZFDSZ-UHFFFAOYSA-N
M.W :238.08 Pubchem ID :84727679
Synonyms :

Calculated chemistry of [ 1784377-21-4 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.94
TPSA : 22.12 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) : -5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.32
Log Po/w (XLOGP3) : 2.76
Log Po/w (WLOGP) : 3.01
Log Po/w (MLOGP) : 1.92
Log Po/w (SILICOS-IT) : 3.1
Consensus Log Po/w : 2.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.56
Solubility : 0.0659 mg/ml ; 0.000277 mol/l
Class : Soluble
Log S (Ali) : -2.88
Solubility : 0.314 mg/ml ; 0.00132 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.69
Solubility : 0.00489 mg/ml ; 0.0000206 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 1784377-21-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
Same Skeleton Products
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