CAS RN: 61-25-6
Papaverine Hydrochloride
Product Availability
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3 package records3 with current stock1 grade group
- Product code: ICTP0016
- Purity/Analytical Methods: >99.0%(HPLC)
61-25-6 / 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline;hydrochloride
Basic Information
CAS
61-25-6
Multi CAS
Yes
Molecular Formula
C20H22CLNO4
Molecular Weight
375.800000
Exact Mass
375.123736
InChI
InChI=1S/C20H21NO4.ClH/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16;/h5-8,10-12H,9H2,1-4H3;1H
InChIKey
UOTMYNBWXDUBNX-UHFFFAOYSA-N
Physical Properties
Melting Point
435 to 437 °F (decomposes) (NTP, 1992)
Physical Description
Papaverine hydrochloride is a white powder. pH (0.05 molar solution) 3.9. pH (2% aqueous solution) 3.3. (NTP, 1992)
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
16
Fraction Csp3
0.25
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
104.45
TPSA
49.81
LogP / Solubility
WLOGP
4.28
MLOGP
3.79
XLogP3
4.28
Consensus LogP
4.12
Log S (ESOL)
-4.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.38
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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