Alternatived Products of [ 1430844-80-6 ]
Product Details of [ 1430844-80-6 ]
CAS No. : 1430844-80-6
MDL No. : MFCD30532662
Formula :
C38 H38 N6 O3 S
Boiling Point :
-
Linear Structure Formula : -
InChI Key : QCQQONWEDCOTBV-UHFFFAOYSA-N
M.W :
658.81
Pubchem ID : 71565985
Synonyms :
Calculated chemistry of [ 1430844-80-6 ]
Physicochemical Properties
Num. heavy atoms :
48
Num. arom. heavy atoms :
26
Fraction Csp3 :
0.39
Num. rotatable bonds :
8
Num. H-bond acceptors :
6.0
Num. H-bond donors :
2.0
Molar Refractivity :
191.99
TPSA :
141.48 Ų
Pharmacokinetics
GI absorption :
Low
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
Yes
CYP2D6 inhibitor :
Yes
CYP3A4 inhibitor :
Yes
Log Kp (skin permeation) :
-4.99 cm/s
Lipophilicity
Log Po/w (iLOGP) :
3.55
Log Po/w (XLOGP3) :
7.5
Log Po/w (WLOGP) :
6.87
Log Po/w (MLOGP) :
3.5
Log Po/w (SILICOS-IT) :
6.47
Consensus Log Po/w :
5.58
Druglikeness
Lipinski :
1.0
Ghose :
None
Veber :
1.0
Egan :
2.0
Muegge :
3.0
Bioavailability Score :
0.56
Water Solubility
Log S (ESOL) :
-8.52
Solubility :
0.00000198 mg/ml ; 0.000000003 mol/l
Class :
Poorly soluble
Log S (Ali) :
-10.31
Solubility :
0.0000000326 mg/ml ; 0.0 mol/l
Class :
Insoluble
Log S (SILICOS-IT) :
-10.18
Solubility :
0.0000000439 mg/ml ; 0.0000000001 mol/l
Class :
Insoluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
3.0
Synthetic accessibility :
6.84
Safety of [ 1430844-80-6 ]
Application In Synthesis of [ 1430844-80-6 ]
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Upstream synthesis route of [ 1430844-80-6 ]