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CAS 262599-12-2 3,4,4a,9,10,10a-heexahydro-8-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-(1-methylethyl)-phenanthrene-2(1H)-one molecular structure lightbox
CAS RN: 262599-12-2

3,4,4a,9,10,10a-heexahydro-8-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-(1-methylethyl)-phenanthrene-2(1H)-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251007 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS262599-12-2
  • Purity/Analytical Methods: >99.0%
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262599-12-2 / (1S,4aS,10aR)-1-(hydroxymethyl)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one

Standard CAS: 262599-12-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
262599-12-2
Multi CAS
No
Molecular Formula
C21H30O3
Molecular Weight
330.500000
Exact Mass
330.219495
SMILES
CC(C)C1=C(C2=C(C=C1)[C@]3(CCC(=O)[C@]([C@@H]3CC2)(C)CO)C)OC
InChI
InChI=1S/C21H30O3/c1-13(2)14-6-8-16-15(19(14)24-5)7-9-17-20(16,3)11-10-18(23)21(17,4)12-22/h6,8,13,17,22H,7,9-12H2,1-5H3/t17-,20-,21-/m1/s1
InChIKey
ZVAFPOJDWLODBO-DUXKGJEZSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
95.68
TPSA
46.53

LogP / Solubility

WLOGP
4
MLOGP
3.54
XLogP3
4.5
Consensus LogP
4.01
Log S (ESOL)
-4.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.49
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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