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[ CAS No. 1218790-26-1 ] {[proInfo.proName]}

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Chemical Structure| 1218790-26-1
Chemical Structure| 1218790-26-1
Structure of 1218790-26-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1218790-26-1 ]

CAS No. :1218790-26-1 MDL No. :MFCD14155739
Formula : C20H28BNO5 Boiling Point : -
Linear Structure Formula :- InChI Key :GXVNJKPEAWTIRL-UHFFFAOYSA-N
M.W : 373.25 Pubchem ID :53217201
Synonyms :

Calculated chemistry of [ 1218790-26-1 ]

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.55
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 107.11
TPSA : 58.92 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) : -5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.23
Log Po/w (WLOGP) : 3.73
Log Po/w (MLOGP) : 2.12
Log Po/w (SILICOS-IT) : 2.24
Consensus Log Po/w : 2.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.74
Solubility : 0.00686 mg/ml ; 0.0000184 mol/l
Class : Moderately soluble
Log S (Ali) : -5.18
Solubility : 0.00248 mg/ml ; 0.00000664 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.03
Solubility : 0.0035 mg/ml ; 0.00000938 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.8

Safety of [ 1218790-26-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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