CAS RN: 1619-16-5
HYDROXYVALERENIC ACID
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1619-16-5
- Purity/Analytical Methods: >99.0%
1619-16-5 / (E)-3-[(1R,4S,7R,7aR)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
Basic Information
CAS
1619-16-5
Multi CAS
No
Molecular Formula
C15H22O3
Molecular Weight
250.330000
Exact Mass
250.156895
SMILES
C[C@@H]1CC[C@H](C2=C(C[C@H]([C@H]12)O)C)/C=C(\C)/C(=O)O
InChI
InChI=1S/C15H22O3/c1-8-4-5-11(6-10(3)15(17)18)13-9(2)7-12(16)14(8)13/h6,8,11-12,14,16H,4-5,7H2,1-3H3,(H,17,18)/b10-6+/t8-,11+,12-,14+/m1/s1
InChIKey
XJNQXTISSHEQKD-UNXUOHHUSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
70.09
TPSA
57.53
LogP / Solubility
WLOGP
2.76
MLOGP
2.44
XLogP3
2.1
Consensus LogP
2.43
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
Class (SILICOS-IT)
Poorly 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)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5
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