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CAS 6754-16-1 dehydrotumulosic acid molecular structure lightbox
CAS RN: 6754-16-1

dehydrotumulosic acid

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  • Product code: starshine_CAS6754-16-1
  • Purity/Analytical Methods: >99.0%
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6754-16-1 / (2R)-2-[(3S,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid

Standard CAS: 6754-16-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6754-16-1
Multi CAS
Yes
Molecular Formula
C31H48O4
Molecular Weight
484.700000
Exact Mass
484.355260
InChI
InChI=1S/C31H48O4/c1-18(2)19(3)9-10-20(27(34)35)26-23(32)17-31(8)22-11-12-24-28(4,5)25(33)14-15-29(24,6)21(22)13-16-30(26,31)7/h11,13,18,20,23-26,32-33H,3,9-10,12,14-17H2,1-2,4-8H3,(H,34,35)/t20-,23-,24?,25+,26+,29-,30-,31+/m1/s1
InChIKey
LADJWZMBZBVBSB-DWSVKRSBSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Fraction Csp3
0.77
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
3
Molar refractivity
140.68
TPSA
77.76

LogP / Solubility

WLOGP
6.54
MLOGP
5.79
XLogP3
6.4
Consensus LogP
6.24
Log S (ESOL)
-6.57
Class (ESOL)
Insoluble
Log S (Ali)
-8.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.96
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)
-1.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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