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CAS 188416-35-5 (2R,3S/2S,3R)-3-(4-Chloro-5-fluoro-6-pyrimidinyl)-2-(2,4-difluorophenyl)butan-2-ol hydrochloride molecular structure lightbox
CAS RN: 188416-35-5

(2R,3S/2S,3R)-3-(4-Chloro-5-fluoro-6-pyrimidinyl)-2-(2,4-difluorophenyl)butan-2-ol hydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260427 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS188416-35-5
  • Purity/Analytical Methods: >99.0%
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188416-35-5 / 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

Standard CAS: 188416-35-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
188416-35-5
Multi CAS
No
Molecular Formula
C16H13ClF3N5O
Molecular Weight
383.750000
Exact Mass
383.076072
SMILES
CC(C1=C(C(=NC=N1)Cl)F)C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O
InChI
InChI=1S/C16H13ClF3N5O/c1-9(14-13(20)15(17)23-7-22-14)16(26,5-25-8-21-6-24-25)11-3-2-10(18)4-12(11)19/h2-4,6-9,26H,5H2,1H3
InChIKey
BQDLXFABVRRDFU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
17
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
85.69
TPSA
76.72

LogP / Solubility

WLOGP
2.83
MLOGP
2.51
XLogP3
2.5
Consensus LogP
2.61
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.1
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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