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CAS RN: 371935-79-4
PI-103 (Hydrochloride)
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS371935-79-4
- Purity/Analytical Methods: >99.0%
371935-79-4 / 3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenol;hydrochloride
Basic Information
CAS
371935-79-4
Multi CAS
Yes
Molecular Formula
C19H17CLN4O3
Molecular Weight
384.800000
Exact Mass
384.098918
InChI
InChI=1S/C19H16N4O3.ClH/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23;/h1-6,11,24H,7-10H2;1H
InChIKey
XSQMYBFFYPTMFE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
19
Fraction Csp3
0.21
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
1
Molar refractivity
104.49
TPSA
84.51
LogP / Solubility
WLOGP
3.4
MLOGP
3.02
XLogP3
3.4
Consensus LogP
3.27
Log S (ESOL)
-4.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.23
Class (SILICOS-IT)
Slightly soluble
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)
-2.65
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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