CAS RN: 367514-88-3
Lurasidone Hydrochloride
Product Availability
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3 package records3 with current stock1 grade group
- Product code: LINL823990
367514-88-3 / (1R,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;hydrochloride
Basic Information
CAS
367514-88-3
Multi CAS
Yes
Molecular Formula
C28H37CLN4O2S
Molecular Weight
529.100000
Exact Mass
528.232575
InChI
InChI=1S/C28H36N4O2S.ClH/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26;/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2;1H/t18-,19+,20-,21-,24+,25-;/m0./s1
InChIKey
NEKCRUIRPWNMLK-SCIYSFAVSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
9
Fraction Csp3
0.68
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
145.5
TPSA
56.75
LogP / Solubility
WLOGP
4.68
MLOGP
4.16
XLogP3
4.68
Consensus LogP
4.51
Log S (ESOL)
-5.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.58
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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