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CAS 6453-67-4 MPP A molecular structure lightbox
CAS RN: 6453-67-4

MPP A

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  • Product code: starshine_CAS6453-67-4
  • Purity/Analytical Methods: >99.0%
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6453-67-4 / methyl 4-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21-trimethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)butanoate

Standard CAS: 6453-67-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6453-67-4
Multi CAS
Yes
Molecular Formula
C34H36N4O3
Molecular Weight
548.700000
Exact Mass
548.278741
InChI
InChI=1S/C34H36N4O3/c1-8-20-16(3)24-13-26-18(5)22(10-11-31(40)41-7)33(37-26)23-12-30(39)32-19(6)27(38-34(23)32)15-29-21(9-2)17(4)25(36-29)14-28(20)35-24/h8,13-15,18,22,37,39H,1,9-12H2,2-7H3/t18-,22-/m0/s1
InChIKey
KWOKGUTUPNUAGP-AVRDEDQJSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Fraction Csp3
0.35
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
2
Molar refractivity
163.48
TPSA
95.64

LogP / Solubility

WLOGP
6.8
MLOGP
6.02
XLogP3
3.4
Consensus LogP
5.41
Log S (ESOL)
-7.13
Class (ESOL)
Insoluble
Log S (Ali)
-8.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.59
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.24

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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