CAS RN: 164991-89-3
segetalin B
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5 package records0 with current stock1 grade group
- Product code: starshine_CAS164991-89-3
- Purity/Analytical Methods: >99.0%
164991-89-3 / (3S,6S,9S,12S)-6-(1H-indol-3-ylmethyl)-3,9-dimethyl-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
Basic Information
CAS
164991-89-3
Multi CAS
No
Molecular Formula
C24H32N6O5
Molecular Weight
484.500000
Exact Mass
484.243418
SMILES
C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CNC3=CC=CC=C32)C)C(C)C
InChI
InChI=1S/C24H32N6O5/c1-12(2)20-24(35)28-14(4)22(33)29-18(9-15-10-25-17-8-6-5-7-16(15)17)23(34)27-13(3)21(32)26-11-19(31)30-20/h5-8,10,12-14,18,20,25H,9,11H2,1-4H3,(H,26,32)(H,27,34)(H,28,35)(H,29,33)(H,30,31)/t13-,14-,18-,20-/m0/s1
InChIKey
VBQDUSUKSGAFMN-OACKDKIBSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
9
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
6
Molar refractivity
128.92
TPSA
161.29
LogP / Solubility
WLOGP
-0.52
MLOGP
-0.43
XLogP3
1
Consensus LogP
0.02
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.73
Class (SILICOS-IT)
Moderately 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)
-6.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
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