CAS RN: 1427311-76-9
(S)-1-(4-Iodo-5-methoxy-2-nitrophenyl)-2,2-dimethylpropan-1-ol
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1427311-76-9
- Purity/Analytical Methods: >99.0%
1427311-76-9 / (1S)-1-(4-iodo-5-methoxy-2-nitrophenyl)-2,2-dimethylpropan-1-ol
Basic Information
CAS
1427311-76-9
Multi CAS
No
Molecular Formula
C12H16INO4
Molecular Weight
365.160000
Exact Mass
365.012410
SMILES
CC(C)(C)[C@@H](C1=CC(=C(C=C1[N+](=O)[O-])I)OC)O
InChI
InChI=1S/C12H16INO4/c1-12(2,3)11(15)7-5-10(18-4)8(13)6-9(7)14(16)17/h5-6,11,15H,1-4H3/t11-/m1/s1
InChIKey
ZLADVZVZFILTLD-LLVKDONJSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
76.78
TPSA
72.6
LogP / Solubility
WLOGP
3.29
MLOGP
2.91
XLogP3
3.2
Consensus LogP
3.13
Log S (ESOL)
-4.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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