Alternatived Products of [ 1415-73-2 ]
Product Details of [ 1415-73-2 ]
CAS No. : 1415-73-2
MDL No. : MFCD00151160
Formula :
C21 H22 O9
Boiling Point :
-
Linear Structure Formula : -
InChI Key : AFHJQYHRLPMKHU-OSYMLPPYSA-N
M.W :
418.39
Pubchem ID : 12305761
Synonyms :
Aloin-A;Barbaloin-A;Aloin, Barbaloin, Aloinum;Barbalin;Barbaloin
Calculated chemistry of [ 1415-73-2 ]
Physicochemical Properties
Num. heavy atoms :
30
Num. arom. heavy atoms :
12
Fraction Csp3 :
0.38
Num. rotatable bonds :
3
Num. H-bond acceptors :
9.0
Num. H-bond donors :
7.0
Molar Refractivity :
101.96
TPSA :
167.91 Ų
Pharmacokinetics
GI absorption :
Low
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-8.94 cm/s
Lipophilicity
Log Po/w (iLOGP) :
1.4
Log Po/w (XLOGP3) :
-0.12
Log Po/w (WLOGP) :
-1.04
Log Po/w (MLOGP) :
-1.59
Log Po/w (SILICOS-IT) :
0.18
Consensus Log Po/w :
-0.24
Druglikeness
Lipinski :
1.0
Ghose :
None
Veber :
1.0
Egan :
1.0
Muegge :
2.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-2.46
Solubility :
1.46 mg/ml ; 0.0035 mol/l
Class :
Soluble
Log S (Ali) :
-2.95
Solubility :
0.466 mg/ml ; 0.00111 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-1.79
Solubility :
6.77 mg/ml ; 0.0162 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
4.97