CAS RN: 27548-93-2
Baccatine III
Product Availability
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6 package records6 with current stock3 grade groups
- Product code: starshine_CAS27548-93-2
- Purity/Analytical Methods: >99.0%
27548-93-2 / [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Basic Information
CAS
27548-93-2
Multi CAS
Yes
Molecular Formula
C31H38O11
Molecular Weight
586.600000
Exact Mass
586.241412
InChI
InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1
InChIKey
OVMSOCFBDVBLFW-VHLOTGQHSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
4
H-bond acceptors
11
H-bond donors
3
Molar refractivity
144.72
TPSA
165.89
LogP / Solubility
WLOGP
1.65
MLOGP
1.5
XLogP3
1.2
Consensus LogP
1.45
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.32
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)
-5.13
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
