CAS RN: 1618636-37-5
Ozanimod hydrochloride
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1618636-37-5
- Purity/Analytical Methods: >99.0%
1618636-37-5 / 5-[3-[(1S)-1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;hydrochloride
Basic Information
CAS
1618636-37-5
Multi CAS
No
Molecular Formula
C23H25ClN4O3
Molecular Weight
440.900000
Exact Mass
440.161518
SMILES
CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CC[C@@H](C4=CC=C3)NCCO)C#N.Cl
InChI
InChI=1S/C23H24N4O3.ClH/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28;/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3;1H/t20-;/m0./s1
InChIKey
HAOOCAKHSFYDBU-BDQAORGHSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
17
Fraction Csp3
0.35
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
2
Molar refractivity
119.05
TPSA
104.2
LogP / Solubility
WLOGP
4.05
MLOGP
3.6
XLogP3
4.05
Consensus LogP
3.9
Log S (ESOL)
-5.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.73
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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