CAS RN: 1238116-48-7
Kazinol U
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1238116-48-7
- Purity/Analytical Methods: >99.0%
1238116-48-7 / 4-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-3-(3-methylbut-2-enyl)benzene-1,2-diol
Basic Information
CAS
1238116-48-7
Multi CAS
No
Molecular Formula
C20H22O4
Molecular Weight
326.400000
Exact Mass
326.151809
SMILES
CC(=CCC1=C(C=CC(=C1O)O)[C@@H]2CCC3=C(O2)C=C(C=C3)O)C
InChI
InChI=1S/C20H22O4/c1-12(2)3-7-16-15(8-9-17(22)20(16)23)18-10-5-13-4-6-14(21)11-19(13)24-18/h3-4,6,8-9,11,18,21-23H,5,7,10H2,1-2H3/t18-/m1/s1
InChIKey
MVHAAGZZSATGDD-GOSISDBHSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
92.7
TPSA
69.92
LogP / Solubility
WLOGP
4.38
MLOGP
3.87
XLogP3
4.7
Consensus LogP
4.32
Log S (ESOL)
-4.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.78
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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