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CAS 36069-05-3 PSEUDOJERVINE, Analytical reference molecular structure lightbox
CAS RN: 36069-05-3

PSEUDOJERVINE, Analytical reference

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  • Product code: LINP889674
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36069-05-3 / (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one

Standard CAS: 36069-05-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
36069-05-3
Multi CAS
Yes
Molecular Formula
C33H49NO8
Molecular Weight
587.700000
Exact Mass
587.345818
InChI
InChI=1S/C33H49NO8/c1-15-11-22-26(34-13-15)17(3)33(42-22)10-8-20-21-6-5-18-12-19(40-31-30(39)29(38)27(36)23(14-35)41-31)7-9-32(18,4)25(21)28(37)24(20)16(33)2/h5,15,17,19-23,25-27,29-31,34-36,38-39H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,22+,23+,25+,26-,27+,29-,30+,31+,32-,33-/m0/s1
InChIKey
HYDDDNUKNMMWBD-VPLHBGEQSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Fraction Csp3
0.85
Rotatable bonds
3
H-bond acceptors
9
H-bond donors
5
Molar refractivity
153.05
TPSA
137.71

LogP / Solubility

WLOGP
2.01
MLOGP
1.81
XLogP3
1.3
Consensus LogP
1.71
Log S (ESOL)
-4.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.5
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)
-4.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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