Home Cart 0 Sign in  

[ CAS No. 1041434-82-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1041434-82-5
Chemical Structure| 1041434-82-5
Structure of 1041434-82-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1041434-82-5 ]

Related Doc. of [ 1041434-82-5 ]

Alternatived Products of [ 1041434-82-5 ]

Product Details of [ 1041434-82-5 ]

CAS No. :1041434-82-5 MDL No. :
Formula : C15H34N4O7 Boiling Point : -
Linear Structure Formula :- InChI Key :RFUCJKFZFXNIGB-ZBBHRWOZSA-N
M.W : 382.45 Pubchem ID :11954371
Synonyms :
RWJ 270201 trihydrate;BCX 1812 trihydrate;S-021812;RWJ-270201;BCX-1812

Calculated chemistry of [ 1041434-82-5 ]

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 9
Num. H-bond acceptors : 8.0
Num. H-bond donors : 9.0
Molar Refractivity : 96.28
TPSA : 176.22 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.97
Log Po/w (XLOGP3) : -1.02
Log Po/w (WLOGP) : -0.33
Log Po/w (MLOGP) : -2.3
Log Po/w (SILICOS-IT) : -0.43
Consensus Log Po/w : -0.62

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -0.97
Solubility : 40.5 mg/ml ; 0.106 mol/l
Class : Very soluble
Log S (Ali) : -2.19
Solubility : 2.45 mg/ml ; 0.00641 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.97
Solubility : 40.6 mg/ml ; 0.106 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.53

Safety of [ 1041434-82-5 ]

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

Similar Product of
[ 1041434-82-5 ]

Chemical Structure| 330600-85-6

A491989[ 330600-85-6 ]

(1S,2S,3R,4R)-3-((S)-1-Acetamido-2-ethylbutyl)-4-guanidino-2-hydroxycyclopentanecarboxylic acid

Reason: Hydrate