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CAS 24274-48-4 Cannabidivarol, Analytical reference molecular structure lightbox
CAS RN: 24274-48-4

Cannabidivarol, Analytical reference

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24274-48-4 / 2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-propylbenzene-1,3-diol

Standard CAS: 24274-48-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
24274-48-4
Multi CAS
No
Molecular Formula
C19H26O2
Molecular Weight
286.400000
Exact Mass
286.193280
SMILES
CCCC1=CC(=C(C(=C1)O)C2C=C(CCC2C(=C)C)C)O
InChI
InChI=1S/C19H26O2/c1-5-6-14-10-17(20)19(18(21)11-14)16-9-13(4)7-8-15(16)12(2)3/h9-11,15-16,20-21H,2,5-8H2,1,3-4H3
InChIKey
REOZWEGFPHTFEI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
87.8
TPSA
40.46

LogP / Solubility

WLOGP
5.07
MLOGP
4.47
XLogP3
5.4
Consensus LogP
4.98
Log S (ESOL)
-4.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.21
Class (SILICOS-IT)
Insoluble

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)
-0.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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