Alternatived Products of [ 1481677-78-4 ]
Product Details of [ 1481677-78-4 ]
CAS No. : 1481677-78-4
MDL No. : MFCD28044322
Formula :
C29 H44 F2 N6 O2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : RNAMYOYQYRYFQY-UHFFFAOYSA-N
M.W :
546.70
Pubchem ID : 53315878
Synonyms :
Chemical Name : 2-(4,4-Difluoropiperidin-1-yl)-N-(1-isopropylpiperidin-4-yl)-6-methoxy-7-(3-(pyrrolidin-1-yl)propoxy)quinazolin-4-amine
Calculated chemistry of [ 1481677-78-4 ]
Physicochemical Properties
Num. heavy atoms :
39
Num. arom. heavy atoms :
10
Fraction Csp3 :
0.72
Num. rotatable bonds :
10
Num. H-bond acceptors :
8.0
Num. H-bond donors :
1.0
Molar Refractivity :
163.3
TPSA :
65.99 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
Yes
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-5.59 cm/s
Lipophilicity
Log Po/w (iLOGP) :
5.38
Log Po/w (XLOGP3) :
5.69
Log Po/w (WLOGP) :
4.53
Log Po/w (MLOGP) :
3.44
Log Po/w (SILICOS-IT) :
4.33
Consensus Log Po/w :
4.67
Druglikeness
Lipinski :
1.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
1.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-6.34
Solubility :
0.000248 mg/ml ; 0.000000453 mol/l
Class :
Poorly soluble
Log S (Ali) :
-6.84
Solubility :
0.0000787 mg/ml ; 0.000000144 mol/l
Class :
Poorly soluble
Log S (SILICOS-IT) :
-7.26
Solubility :
0.0000298 mg/ml ; 0.0000000546 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
3.0
Synthetic accessibility :
4.35
Safety of [ 1481677-78-4 ]
Signal Word: Warning
Class: N/A
Precautionary Statements: P280-P305+P351+P338
UN#: N/A
Hazard Statements: H302
Packing Group: N/A
GHS Pictogram: