CAS RN: 85372-65-2
3beta,7beta,25-Trihydroxycucurbita-5,23(E)-dien-19-al
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS85372-65-2
- Purity/Analytical Methods: >99.0%
85372-65-2 / (3S,7S,8S,9R,10R,13R,14S,17R)-3,7-dihydroxy-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
Basic Information
CAS
85372-65-2
Multi CAS
Yes
Molecular Formula
C30H48O4
Molecular Weight
472.700000
Exact Mass
472.355260
InChI
InChI=1S/C30H48O4/c1-19(9-8-13-26(2,3)34)20-12-14-29(7)25-23(32)17-22-21(10-11-24(33)27(22,4)5)30(25,18-31)16-15-28(20,29)6/h8,13,17-21,23-25,32-34H,9-12,14-16H2,1-7H3/b13-8+/t19-,20-,21-,23+,24+,25+,28-,29+,30-/m1/s1
InChIKey
DIAXRIQADLDGOJ-TZFKRHLPSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Fraction Csp3
0.83
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
135.98
TPSA
77.76
LogP / Solubility
WLOGP
5.46
MLOGP
4.83
XLogP3
4.7
Consensus LogP
5
Log S (ESOL)
-5.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.86
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)
-1.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5
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