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CAS 119400-87-2 Przewalskin molecular structure lightbox
CAS RN: 119400-87-2

Przewalskin

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  • Product code: starshine_CAS119400-87-2
  • Purity/Analytical Methods: >99.0%
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119400-87-2 / 5,11,11-trimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol

Przewalskin | 5,11,11-trimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol | 2H-9,4a-(Epoxymethano)phenanthren-6-ol, 1,3,4,9,10,10a-hexahydro-1,1,7-trimethyl-, (4aR,9S,10aS)-

Standard CAS: 119400-87-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
119400-87-2
Multi CAS
Yes
Molecular Formula
C18H24O2
Molecular Weight
272.400000
Exact Mass
272.177630
SMILES
CC1=CC2=C(C=C1O)C34CCCC(C3CC2OC4)(C)C
InChI
InChI=1S/C18H24O2/c1-11-7-12-13(8-14(11)19)18-6-4-5-17(2,3)16(18)9-15(12)20-10-18/h7-8,15-16,19H,4-6,9-10H2,1-3H3
InChIKey
RHXIVZRYHFCBDN-UHFFFAOYSA-N
Synonyms
Przewalskin 5,11,11-trimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol 2H-9,4a-(Epoxymethano)phenanthren-6-ol, 1,3,4,9,10,10a-hexahydro-1,1,7-trimethyl-, (4aR,9S,10aS)- SCHEMBL28886829 HY-N1550

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.67
H-bond acceptors
2
H-bond donors
1
Molar refractivity
78.95
TPSA
29.46

LogP / Solubility

WLOGP
4.24
MLOGP
3.74
XLogP3
4.2
Consensus LogP
4.06
Log S (ESOL)
-4.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.95
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.37

Drug-likeness / Medicinal Chemistry

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

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