CAS RN: 475-00-3
VERATROSINE, Analytical reference
Product Availability
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4 package records3 with current stock1 grade group
- Product code: LINV889699
475-00-3 / (2R,3R,4S,5S,6R)-2-[[(3S,6aR,11aS,11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Basic Information
CAS
475-00-3
Multi CAS
Yes
Molecular Formula
C33H49NO7
Molecular Weight
571.700000
Exact Mass
571.350903
InChI
InChI=1S/C33H49NO7/c1-16-11-26(36)28(34-14-16)18(3)21-7-8-22-23-6-5-19-12-20(9-10-33(19,4)25(23)13-24(22)17(21)2)40-32-31(39)30(38)29(37)27(15-35)41-32/h5,7-8,16,18,20,23,25-32,34-39H,6,9-15H2,1-4H3/t16-,18-,20-,23-,25-,26+,27+,28-,29+,30-,31+,32+,33-/m0/s1
InChIKey
WXQHVBNTINGJJR-NIFRNHPISA-N
Physical Properties
Melting Point
242-243 DECOMP
Physical Description
Solid; [HSDB]
Appearance
NEEDLES FROM AQ METHANOL
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
6
Fraction Csp3
0.76
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
6
Molar refractivity
154.41
TPSA
131.64
LogP / Solubility
WLOGP
2.42
MLOGP
2.17
XLogP3
2.7
Consensus LogP
2.43
Log S (ESOL)
-4.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.98
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.49
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
