CAS RN: 1369851-30-8
Benzoic acid, 3,4-bis(cyclopropylMethoxy)-
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS1369851-30-8
- Purity/Analytical Methods: >99.0%
1369851-30-8 / 3,4-bis(cyclopropylmethoxy)benzoic acid
Basic Information
CAS
1369851-30-8
Multi CAS
No
Molecular Formula
C15H18O4
Molecular Weight
262.300000
Exact Mass
262.120509
SMILES
C1CC1COC2=C(C=C(C=C2)C(=O)O)OCC3CC3
InChI
InChI=1S/C15H18O4/c16-15(17)12-5-6-13(18-8-10-1-2-10)14(7-12)19-9-11-3-4-11/h5-7,10-11H,1-4,8-9H2,(H,16,17)
InChIKey
FMGSFZUGHYOLAL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
1
Molar refractivity
69.84
TPSA
55.76
LogP / Solubility
WLOGP
2.96
MLOGP
2.61
XLogP3
3.1
Consensus LogP
2.89
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.66
Class (SILICOS-IT)
Slightly 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)
-2.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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