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[ CAS No. 1218789-41-3 ] {[proInfo.proName]}

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Chemical Structure| 1218789-41-3
Chemical Structure| 1218789-41-3
Structure of 1218789-41-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1218789-41-3 ]

CAS No. :1218789-41-3 MDL No. :MFCD12546578
Formula : C15H22BClO3 Boiling Point : -
Linear Structure Formula :- InChI Key :UHYRQTTUPFEKMU-UHFFFAOYSA-N
M.W : 296.60 Pubchem ID :46739671
Synonyms :

Calculated chemistry of [ 1218789-41-3 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.6
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 84.03
TPSA : 27.69 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.4
Log Po/w (WLOGP) : 3.43
Log Po/w (MLOGP) : 2.44
Log Po/w (SILICOS-IT) : 3.25
Consensus Log Po/w : 2.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.41
Solubility : 0.0116 mg/ml ; 0.000039 mol/l
Class : Moderately soluble
Log S (Ali) : -4.7
Solubility : 0.00594 mg/ml ; 0.00002 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.54
Solubility : 0.000855 mg/ml ; 0.00000288 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.25

Safety of [ 1218789-41-3 ]

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:
Same Skeleton Products
Historical Records

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