Alternatived Products of [ 109276-34-8 ]
Product Details of [ 109276-34-8 ]
CAS No. : 109276-34-8
MDL No. : MFCD00077659
Formula :
C16 H29 N5 O3 S
Boiling Point :
-
Linear Structure Formula : -
InChI Key : IJJWOSAXNHWBPR-HUBLWGQQSA-N
M.W :
371.50
Pubchem ID : 83900
Synonyms :
Biotinamidocaproyl hydrazide;BACH;6-BACH;Biotin Aminocaproyl Hydrazide;(+)-Biotinamidohexanoic Acid hydrazide
Chemical Name : N-(6-Hydrazinyl-6-oxohexyl)-5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide
Calculated chemistry of [ 109276-34-8 ]
Physicochemical Properties
Num. heavy atoms :
25
Num. arom. heavy atoms :
0
Fraction Csp3 :
0.81
Num. rotatable bonds :
13
Num. H-bond acceptors :
4.0
Num. H-bond donors :
5.0
Molar Refractivity :
105.12
TPSA :
150.65 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) :
-8.81 cm/s
Lipophilicity
Log Po/w (iLOGP) :
1.94
Log Po/w (XLOGP3) :
-0.34
Log Po/w (WLOGP) :
-0.38
Log Po/w (MLOGP) :
0.67
Log Po/w (SILICOS-IT) :
0.79
Consensus Log Po/w :
0.53
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
2.0
Egan :
1.0
Muegge :
1.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-1.07
Solubility :
31.5 mg/ml ; 0.0849 mol/l
Class :
Very soluble
Log S (Ali) :
-2.36
Solubility :
1.61 mg/ml ; 0.00434 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-3.9
Solubility :
0.0464 mg/ml ; 0.000125 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
3.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
4.23
Safety of [ 109276-34-8 ]