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[ CAS No. 845885-86-1 ] {[proInfo.proName]}

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Chemical Structure| 845885-86-1
Chemical Structure| 845885-86-1
Structure of 845885-86-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 845885-86-1 ]

CAS No. :845885-86-1 MDL No. :MFCD03425979
Formula : C10H14BNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :QMEKTOQBDDVVBE-UHFFFAOYSA-N
M.W : 191.04 Pubchem ID :2794717
Synonyms :

Calculated chemistry of [ 845885-86-1 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.57
TPSA : 31.35 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.79
Log Po/w (WLOGP) : 0.85
Log Po/w (MLOGP) : 0.29
Log Po/w (SILICOS-IT) : 1.06
Consensus Log Po/w : 0.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.4
Solubility : 0.755 mg/ml ; 0.00395 mol/l
Class : Soluble
Log S (Ali) : -2.07
Solubility : 1.64 mg/ml ; 0.00857 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.14
Solubility : 0.138 mg/ml ; 0.000721 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.83

Safety of [ 845885-86-1 ]

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:
Same Skeleton Products
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