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CAS 878557-19-8 23-(dipyrroMetheneboron difluoride)-24-norcholesterol molecular structure lightbox
CAS RN: 878557-19-8

23-(dipyrroMetheneboron difluoride)-24-norcholesterol

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  • Product code: starshine_CAS878557-19-8
  • Purity/Analytical Methods: >99.0%
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878557-19-8 / (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Standard CAS: 878557-19-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
878557-19-8
Multi CAS
Yes
Molecular Formula
BC36F2H51N2O
Molecular Weight
576.600000
Exact Mass
576.406251
InChI
InChI=1S/C36H51BF2N2O/c1-21(8-10-29-33-22(2)18-24(4)40(33)37(38,39)41-25(5)19-23(3)34(29)41)30-12-13-31-28-11-9-26-20-27(42)14-16-35(26,6)32(28)15-17-36(30,31)7/h9,18-19,21,27-28,30-32,42H,8,10-17,20H2,1-7H3/t21-,27+,28+,30-,31+,32+,35+,36-/m1/s1
InChIKey
CFFWELDLDWZNRO-ZVEUZXBYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
5
Fraction Csp3
0.69
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
168.49
TPSA
28.17

LogP / Solubility

WLOGP
8.84
MLOGP
7.83
XLogP3
8.84
Consensus LogP
8.5
Log S (ESOL)
-8.81
Class (ESOL)
Insoluble
Log S (Ali)
-10.67
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.23
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.04

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

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