Alternatived Products of [ 857412-04-5 ]
Product Details of [ 857412-04-5 ]
CAS No. : 857412-04-5
MDL No. : MFCD31700809
Formula :
C22 H18 O2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : UVPAUSVUQTYXKB-UHFFFAOYSA-N
M.W :
314.38
Pubchem ID : 11335998
Synonyms :
Calculated chemistry of [ 857412-04-5 ]
Physicochemical Properties
Num. heavy atoms :
24
Num. arom. heavy atoms :
18
Fraction Csp3 :
0.09
Num. rotatable bonds :
4
Num. H-bond acceptors :
2.0
Num. H-bond donors :
0.0
Molar Refractivity :
98.02
TPSA :
34.14 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 :
Yes
Log Kp (skin permeation) :
-4.79 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.85
Log Po/w (XLOGP3) :
4.83
Log Po/w (WLOGP) :
5.26
Log Po/w (MLOGP) :
3.92
Log Po/w (SILICOS-IT) :
6.51
Consensus Log Po/w :
4.67
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-5.12
Solubility :
0.00237 mg/ml ; 0.00000753 mol/l
Class :
Moderately soluble
Log S (Ali) :
-5.28
Solubility :
0.00165 mg/ml ; 0.00000525 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-8.09
Solubility :
0.00000258 mg/ml ; 0.0000000082 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
1.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
2.14
Safety of [ 857412-04-5 ]
Application In Synthesis of [ 857412-04-5 ]
* 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.
Downstream synthetic route of [ 857412-04-5 ]
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[ 20439-47-8 ]
(2R,3R,20R,21R,38R,39R)-1,4,19,22,37,40-hexa-aza-(2,3:20,21:38,39)-tributano-11,12',29,30',47,48'-hexamethyl-(6,9:10,13:14,17:24,27:28,31:42,45:46,49:50,53)-nonaetheno-(2H,3H,20H,21H,38H,39H)-hexahydro-(54) -annulene
[ No CAS ]
3
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