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CAS 3779-59-7 CIMIGENOL molecular structure lightbox
CAS RN: 3779-59-7

CIMIGENOL

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  • Product code: starshine_CAS3779-59-7
  • Purity/Analytical Methods: >99.0%
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3779-59-7 / (1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol

Standard CAS: 3779-59-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3779-59-7
Multi CAS
Yes
Molecular Formula
C30H48O5
Molecular Weight
488.700000
Exact Mass
488.350175
InChI
InChI=1S/C30H48O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h16-23,31-33H,8-15H2,1-7H3/t16-,17-,18+,19+,20+,21-,22+,23-,26-,27-,28-,29+,30+/m1/s1
InChIKey
CNBHUROFMYCHGI-IEUUZZHOSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
3
Molar refractivity
132.22
TPSA
79.15

LogP / Solubility

WLOGP
4.66
MLOGP
4.13
XLogP3
5.2
Consensus LogP
4.66
Log S (ESOL)
-5.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.82
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10

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