Home Cart 0 Sign in  

[ CAS No. 1449475-29-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1449475-29-9
Chemical Structure| 1449475-29-9
Structure of 1449475-29-9 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1449475-29-9 ]

Related Doc. of [ 1449475-29-9 ]

Alternatived Products of [ 1449475-29-9 ]

Product Details of [ 1449475-29-9 ]

CAS No. :1449475-29-9 MDL No. :MFCD18729917
Formula : C13H15BClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :MMAGXXNVDWQTPQ-UHFFFAOYSA-N
M.W : 263.53 Pubchem ID :74789414
Synonyms :

Calculated chemistry of [ 1449475-29-9 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 72.64
TPSA : 42.25 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.25
Log Po/w (WLOGP) : 2.51
Log Po/w (MLOGP) : 1.58
Log Po/w (SILICOS-IT) : 2.48
Consensus Log Po/w : 1.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.7
Solubility : 0.0523 mg/ml ; 0.000199 mol/l
Class : Soluble
Log S (Ali) : -3.81
Solubility : 0.0407 mg/ml ; 0.000155 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.7
Solubility : 0.00525 mg/ml ; 0.0000199 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.91

Safety of [ 1449475-29-9 ]

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