Home Cart 0 Sign in  

[ CAS No. 886366-46-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 886366-46-7
Chemical Structure| 886366-46-7
Structure of 886366-46-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 886366-46-7 ]

Related Doc. of [ 886366-46-7 ]

Alternatived Products of [ 886366-46-7 ]

Product Details of [ 886366-46-7 ]

CAS No. :886366-46-7 MDL No. :MFCD08061215
Formula : C16H22BrNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :DMLNRZMFIHFUNG-UHFFFAOYSA-N
M.W : 372.25 Pubchem ID :44891023
Synonyms :

Calculated chemistry of [ 886366-46-7 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 9
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 88.17
TPSA : 64.63 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.41
Log Po/w (XLOGP3) : 3.43
Log Po/w (WLOGP) : 3.31
Log Po/w (MLOGP) : 3.1
Log Po/w (SILICOS-IT) : 3.3
Consensus Log Po/w : 3.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.92
Solubility : 0.0451 mg/ml ; 0.000121 mol/l
Class : Soluble
Log S (Ali) : -4.47
Solubility : 0.0127 mg/ml ; 0.0000341 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.08
Solubility : 0.0031 mg/ml ; 0.00000832 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.98

Safety of [ 886366-46-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 886366-46-7 ]

Amino Acid Derivatives

Chemical Structure| 331763-75-8

[ 331763-75-8 ]

(R)-4-(4-Bromophenyl)-3-((tert-butoxycarbonyl)amino)butanoic acid

Similarity: 0.89

Chemical Structure| 1350734-63-2

[ 1350734-63-2 ]

(R)-4-(3-Bromophenyl)-3-((tert-butoxycarbonyl)amino)butanoic acid

Similarity: 0.88

Chemical Structure| 189619-55-4

[ 189619-55-4 ]

(S)-2-Benzyl-3-((tert-butoxycarbonyl)amino)propanoic acid

Similarity: 0.84

Chemical Structure| 262301-38-2

[ 262301-38-2 ]

(R)-2-Benzyl-3-((tert-butoxycarbonyl)amino)propanoic acid

Similarity: 0.84

Chemical Structure| 261165-06-4

[ 261165-06-4 ]

(S)-3-(4-Bromophenyl)-3-((tert-butoxycarbonyl)amino)propanoic acid

Similarity: 0.84