CAS RN: 1852452-14-2
PF-739
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1852452-14-2
- Purity/Analytical Methods: >99.0%
1852452-14-2 / (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
Basic Information
CAS
1852452-14-2
Multi CAS
No
Molecular Formula
C23H23ClN2O5
Molecular Weight
442.900000
Exact Mass
442.129550
SMILES
C1CC1(CO)C2=CC=C(C=C2)C3=CC4=C(C=C3Cl)NC(=N4)O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O
InChI
InChI=1S/C23H23ClN2O5/c24-15-8-17-16(7-14(15)12-1-3-13(4-2-12)23(11-27)5-6-23)25-22(26-17)31-19-10-30-20-18(28)9-29-21(19)20/h1-4,7-8,18-21,27-28H,5-6,9-11H2,(H,25,26)/t18-,19-,20-,21-/m1/s1
InChIKey
IMVYDTHPRTUISR-XRXFAXGQSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
15
Fraction Csp3
0.43
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
3
Molar refractivity
114.44
TPSA
96.83
LogP / Solubility
WLOGP
2.81
MLOGP
2.5
XLogP3
2.7
Consensus LogP
2.67
Log S (ESOL)
-4.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.47
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
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