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CAS 97230-46-1 PICFELTARRAENIN IB, Analytical reference molecular structure lightbox
CAS RN: 97230-46-1

PICFELTARRAENIN IB, Analytical reference

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250201 100mg Out of stock Inquiry
Batchno.20250316 10mg In stock Shanghai Inquiry
Batchno.20260701 25mg In stock Shanghai Inquiry
Batchno.20260301 50mg In stock Shanghai Inquiry
  • Product code: LINP889834
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97230-46-1 / 2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-propan-2-ylfuran-3-one

Standard CAS: 97230-46-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
97230-46-1
Multi CAS
Yes
Molecular Formula
C42H64O14
Molecular Weight
792.900000
Exact Mass
792.429607
InChI
InChI=1S/C42H64O14/c1-18(2)23-14-26(45)42(9,56-23)35-22(44)15-39(6)25-12-10-20-21(41(25,8)27(46)16-40(35,39)7)11-13-28(38(20,4)5)54-37-34(32(50)30(48)24(17-43)53-37)55-36-33(51)31(49)29(47)19(3)52-36/h10,14,18-19,21-22,24-25,28-37,43-44,47-51H,11-13,15-17H2,1-9H3
InChIKey
YRQJYHITIWJZQN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
56
Fraction Csp3
0.86
Rotatable bonds
7
H-bond acceptors
14
H-bond donors
7
Molar refractivity
198.03
TPSA
221.9

LogP / Solubility

WLOGP
1.68
MLOGP
1.55
XLogP3
1.4
Consensus LogP
1.54
Log S (ESOL)
-5.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.05
Class (SILICOS-IT)
Insoluble

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)
-6.37

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

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