CAS RN: 61825-98-7
IMPERIALINE
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS61825-98-7
- Purity/Analytical Methods: >99.0%
61825-98-7 / 10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
Basic Information
CAS
61825-98-7
Multi CAS
Yes
Molecular Formula
C27H43NO3
Molecular Weight
429.600000
Exact Mass
429.324294
InChI
InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21+,22-,23+,25-,26+,27-/m0/s1
InChIKey
IQDIERHFZVCNRZ-LRCDAWNTSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Fraction Csp3
0.96
H-bond acceptors
4
H-bond donors
2
Molar refractivity
120.25
TPSA
60.77
LogP / Solubility
WLOGP
3.89
MLOGP
3.45
XLogP3
3.9
Consensus LogP
3.75
Log S (ESOL)
-4.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.68
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10
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