CAS 1188398-13-1 Ustusol C molecular structure

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CAS RN: 1188398-13-1

Ustusol C

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Product code: starshine_CAS1188398-13-1
Purity/Analytical Methods: >99.0%

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1188398-13-1 / (1S,4R,4aS,8aS)-1,2-bis(hydroxymethyl)-4-methoxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol

USTUSOL C | (1S,4R,4aS,8aS)-1,2-bis(hydroxymethyl)-4-methoxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol | RefChem:193403

Standard CAS: 1188398-13-1 Multi CAS: Yes

Basic Information Computed Properties

Basic Information

CAS

1188398-13-1

Multi CAS

Yes

Molecular Formula

C16H28O4

Molecular Weight

284.390000

Exact Mass

284.198759

SMILES

C[C@]12CCCC([C@@H]1[C@@H](C=C([C@@]2(CO)O)CO)OC)(C)C

InChI

InChI=1S/C16H28O4/c1-14(2)6-5-7-15(3)13(14)12(20-4)8-11(9-17)16(15,19)10-18/h8,12-13,17-19H,5-7,9-10H2,1-4H3/t12-,13+,15+,16-/m1/s1

InChIKey

ZPHNAEGQIWXWGS-BFJAYTPKSA-N

Synonyms

USTUSOL C (1S,4R,4aS,8aS)-1,2-bis(hydroxymethyl)-4-methoxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol RefChem:193403 orb1681510 CHEMBL1080769

Computed Properties

Structural Parameters

Heavy atom count

Fraction Csp3

0.88

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

77.23

TPSA

69.92

LogP / Solubility

WLOGP

1.49

MLOGP

1.32

XLogP3

1.4

Consensus LogP

1.4

Log S (ESOL)

-2.34

Class (ESOL)

Moderately soluble

Log S (Ali)

-2.97

Class (Ali)

Moderately soluble

Log S (SILICOS-IT)

-3.11

Class (SILICOS-IT)

Poorly soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-3.4

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Yes

Synthetic Accessibility

3.5

Ustusol C

Product Availability

1188398-13-1 / (1S,4R,4aS,8aS)-1,2-bis(hydroxymethyl)-4-methoxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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