CAS RN: 1303974-14-2
1-hydroxyMethyl-2-oxadaMantane
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1303974-14-2
- Purity/Analytical Methods: >99.0%
1303974-14-2 / 2-oxatricyclo[3.3.1.13,7]decan-1-ylmethanol
Basic Information
CAS
1303974-14-2
Multi CAS
No
Molecular Formula
C10H16O2
Molecular Weight
168.230000
Exact Mass
168.115030
SMILES
C1C2CC3CC1CC(C2)(O3)CO
InChI
InChI=1S/C10H16O2/c11-6-10-4-7-1-8(5-10)3-9(2-7)12-10/h7-9,11H,1-6H2
InChIKey
CXQHXBRNBRPJRY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.75
TPSA
29.46
LogP / Solubility
WLOGP
1.33
MLOGP
1.16
XLogP3
1.2
Consensus LogP
1.23
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-1.9
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.97
Class (SILICOS-IT)
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)
-2.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7
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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