Alternatived Products of [ 718630-59-2 ]
Product Details of [ 718630-59-2 ]
CAS No. : 718630-59-2
MDL No. : MFCD17169992
Formula :
C19 H31 N5 O2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : HUXYBQXJVXOMKX-UHFFFAOYSA-N
M.W :
361.48
Pubchem ID : 46191454
Synonyms :
Chemical Name : N-(6,6-Dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl)-3-methylbutanamide
Calculated chemistry of [ 718630-59-2 ]
Physicochemical Properties
Num. heavy atoms :
26
Num. arom. heavy atoms :
5
Fraction Csp3 :
0.74
Num. rotatable bonds :
6
Num. H-bond acceptors :
4.0
Num. H-bond donors :
2.0
Molar Refractivity :
109.99
TPSA :
81.33 Ų
Pharmacokinetics
GI absorption :
High
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) :
-7.81 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.07
Log Po/w (XLOGP3) :
0.98
Log Po/w (WLOGP) :
1.1
Log Po/w (MLOGP) :
1.08
Log Po/w (SILICOS-IT) :
2.27
Consensus Log Po/w :
1.5
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-2.44
Solubility :
1.3 mg/ml ; 0.00359 mol/l
Class :
Soluble
Log S (Ali) :
-2.28
Solubility :
1.91 mg/ml ; 0.0053 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-3.9
Solubility :
0.0458 mg/ml ; 0.000127 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
3.49
Safety of [ 718630-59-2 ]
Application In Synthesis of [ 718630-59-2 ]
* 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 [ 718630-59-2 ]
2
[ CAS Unavailable ]
[ 718630-59-2 ]
Yield Reaction Conditions Operation in experiment
With methanol; triethylamine at 20℃;
Reference:
[1]Location in patent: experimental part
Brasca, Maria Gabriella; Albanese, Clara; Alzani, Rachele; Amici, Raffaella; Avanzi, Nilla; Ballinari, Dario; Bischoff, James; Borghi, Daniela; Casale, Elena; Croci, Valter; Fiorentini, Francesco; Isacchi, Antonella; Mercurio, Ciro; Nesi, Marcella; Orsini, Paolo; Pastori, Wilma; Pesenti, Enrico; Pevarello, Paolo; Roussel, Patrick; Varasi, Mario; Volpi, Daniele; Vulpetti, Anna; Ciomei, Marina
[Bioorganic and Medicinal Chemistry, 2010, vol. 18, # 5, p. 1844 - 1853]