CAS RN: 483-04-5
Raubasine
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS483-04-5
- Purity/Analytical Methods: >99.0%
483-04-5 / methyl 16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
Basic Information
CAS
483-04-5
Multi CAS
Yes
Molecular Formula
C21H24N2O3
Molecular Weight
352.400000
Exact Mass
352.178693
InChI
InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3
InChIKey
GRTOGORTSDXSFK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
9
Fraction Csp3
0.48
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
98.56
TPSA
54.56
LogP / Solubility
WLOGP
3.18
MLOGP
2.82
XLogP3
2.7
Consensus LogP
2.9
Log S (ESOL)
-4.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.71
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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