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CAS 104870-56-6 (+)-ISOPULEGOL molecular structure lightbox
CAS RN: 104870-56-6

(+)-ISOPULEGOL

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  • Product code: starshine_CAS104870-56-6
  • Purity/Analytical Methods: >99.0%
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104870-56-6 / (1S,2R,5S)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol

8(9)-p-Menthen-3-ol | Cyclohexanol, 5-methyl-2-(1-methylethenyl)- | 1-Methyl-4-isopropenylcyclohexan-3-ol

Standard CAS: 104870-56-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104870-56-6
Multi CAS
Yes
Molecular Formula
C10H18O
Molecular Weight
154.250000
Exact Mass
154.135765
SMILES
C[C@H]1CC[C@@H]([C@H](C1)O)C(=C)C
InChI
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m0/s1
InChIKey
ZYTMANIQRDEHIO-AEJSXWLSSA-N
Synonyms
8(9)-p-Menthen-3-ol Cyclohexanol, 5-methyl-2-(1-methylethenyl)- 1-Methyl-4-isopropenylcyclohexan-3-ol 5-Methyl-2-(1-methylvinyl)cyclohexan-1-ol EINECS 232-102-8

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
47.33
TPSA
20.23

LogP / Solubility

WLOGP
2.36
MLOGP
2.07
XLogP3
3
Consensus LogP
2.48
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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