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CAS 86303-23-3 DEOXY-BIGCHAP molecular structure lightbox
CAS RN: 86303-23-3

DEOXY-BIGCHAP

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4 package records3 with current stock2 grade groups
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  • Product code: starshine_CAS86303-23-3
  • Purity/Analytical Methods: >99.0%
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86303-23-3 / (2R,3S,4R,5R)-N-[3-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide

Standard CAS: 86303-23-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
86303-23-3
Multi CAS
Yes
Molecular Formula
C42H75N3O15
Molecular Weight
862.100000
Exact Mass
861.519819
InChI
InChI=1S/C42H75N3O15/c1-22(26-9-10-27-25-8-7-23-18-24(48)12-13-41(23,2)28(25)19-31(51)42(26,27)3)6-11-32(52)45(16-4-14-43-39(59)37(57)35(55)33(53)29(49)20-46)17-5-15-44-40(60)38(58)36(56)34(54)30(50)21-47/h22-31,33-38,46-51,53-58H,4-21H2,1-3H3,(H,43,59)(H,44,60)/t22-,23-,24-,25+,26-,27+,28+,29-,30-,31+,33-,34-,35+,36+,37-,38-,41+,42-/m1/s1
InChIKey
OJSUWTDDXLCUFR-HGZMBBKESA-N

Computed Properties

Structural Parameters

Heavy atom count
60
Fraction Csp3
0.93
Rotatable bonds
22
H-bond acceptors
15
H-bond donors
14
Molar refractivity
215.07
TPSA
321.27

LogP / Solubility

WLOGP
-2.89
MLOGP
-2.47
XLogP3
-2.1
Consensus LogP
-2.49
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-4.54
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-10.03

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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