CAS RN: 161875-97-4
segetalin A
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS161875-97-4
- Purity/Analytical Methods: >99.0%
161875-97-4 / (3S,9S,12S,15S,18S)-12-(1H-indol-3-ylmethyl)-9-methyl-3,15-di(propan-2-yl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
Basic Information
CAS
161875-97-4
Multi CAS
No
Molecular Formula
C31H43N7O6
Molecular Weight
609.700000
Exact Mass
609.327482
SMILES
C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CNC4=CC=CC=C43)C(C)C)C(C)C
InChI
InChI=1S/C31H43N7O6/c1-16(2)25-30(43)35-22(13-19-14-32-21-10-7-6-9-20(19)21)28(41)34-18(5)27(40)33-15-24(39)36-26(17(3)4)31(44)38-12-8-11-23(38)29(42)37-25/h6-7,9-10,14,16-18,22-23,25-26,32H,8,11-13,15H2,1-5H3,(H,33,40)(H,34,41)(H,35,43)(H,36,39)(H,37,42)/t18-,22-,23-,25-,26-/m0/s1
InChIKey
YVUZOKYOUUCVBV-WJTDBPPMSA-N
Computed Properties
Structural Parameters
Heavy atom count
44
Aromatic heavy atom count
9
Fraction Csp3
0.55
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
6
Molar refractivity
162.82
TPSA
181.6
LogP / Solubility
WLOGP
0.1
MLOGP
0.14
XLogP3
2
Consensus LogP
0.75
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.19
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.37
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8.5
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