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[ CAS No. 1400755-07-8 ] {[proInfo.proName]}

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Chemical Structure| 1400755-07-8
Chemical Structure| 1400755-07-8
Structure of 1400755-07-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1400755-07-8 ]

CAS No. :1400755-07-8 MDL No. :MFCD18729957
Formula : C13H18BClO3 Boiling Point : -
Linear Structure Formula :- InChI Key :HBLMMENVLOTBES-UHFFFAOYSA-N
M.W : 268.54 Pubchem ID :86222908
Synonyms :

Calculated chemistry of [ 1400755-07-8 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.54
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 74.06
TPSA : 38.69 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 : No
Log Kp (skin permeation) : -6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.65
Log Po/w (WLOGP) : 1.98
Log Po/w (MLOGP) : 1.67
Log Po/w (SILICOS-IT) : 2.35
Consensus Log Po/w : 1.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.29
Solubility : 0.138 mg/ml ; 0.000514 mol/l
Class : Soluble
Log S (Ali) : -3.11
Solubility : 0.207 mg/ml ; 0.00077 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.44
Solubility : 0.00968 mg/ml ; 0.0000361 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.05

Safety of [ 1400755-07-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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