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[ CAS No. 1191063-31-6 ]

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Chemical Structure| 1191063-31-6
Chemical Structure| 1191063-31-6
Structure of 1191063-31-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1191063-31-6 ]

CAS No. :1191063-31-6 MDL No. :MFCD22494522
Formula : C20H32BNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :PARGGKARAWEVQO-UHFFFAOYSA-N
M.W :361.28 g/mol Pubchem ID :89676071
Synonyms :

Calculated chemistry of [ 1191063-31-6 ]

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.65
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 106.14
TPSA : 48.0 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.05
Log Po/w (WLOGP) : 3.4
Log Po/w (MLOGP) : 2.29
Log Po/w (SILICOS-IT) : 2.6
Consensus Log Po/w : 2.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.34
Solubility : 0.0165 mg/ml ; 0.0000457 mol/l
Class : Moderately soluble
Log S (Ali) : -4.76
Solubility : 0.00625 mg/ml ; 0.0000173 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.38
Solubility : 0.0015 mg/ml ; 0.00000415 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.52

Safety of [ 1191063-31-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 UN#:
Hazard Statements:H302-H312-H332 Packing Group:
GHS Pictogram:
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