CAS RN: 96087-21-7
Stylopine hydrochloride
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS96087-21-7
- Purity/Analytical Methods: >99.0%
96087-21-7 / 5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaene;hydrochloride
Basic Information
CAS
96087-21-7
Multi CAS
Yes
Molecular Formula
C19H18CLNO4
Molecular Weight
359.800000
Exact Mass
359.092436
InChI
InChI=1S/C19H17NO4.ClH/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14;/h1-2,6-7,15H,3-5,8-10H2;1H
InChIKey
WZUQSTMUNWBERD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.37
H-bond acceptors
5
H-bond donors
1
Molar refractivity
92.94
TPSA
40.16
LogP / Solubility
WLOGP
3.22
MLOGP
2.85
XLogP3
3.22
Consensus LogP
3.1
Log S (ESOL)
-4.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.67
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)
-2.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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