Free release
admin

product 

HOME product Text
(2S,3R)-2-(2,4-Difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol

(2S,3R)-2-(2,4-Difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol

CAS No. :137234-63-0MDL No. :MFCD09263753Formula :C16H14F3N5OBoiling Point :-Linear Structure Formula :-InChI Key :BCEHB

Sales：Service@apichina.com
CAS No. :137234-63-0 Brand :Qitai
Formula :C16H14F3N5O M.W :349.31

Introduction

CAS No. : 137234-63-0 MDL No. : MFCD09263753
Formula : C16H14F3N5O Boiling Point : -
Linear Structure Formula : - InChI Key : BCEHBSKCWLPMDN-HWPZZCPQSA-N
M.W : 349.31 Pubchem ID : 15230631
Synonyms :
 

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.25
Num. rotatable bonds : 5
Num. H-bond acceptors : 8.0
Num. H-bond donors : 1.0
Molar Refractivity : 81.19
TPSA : 76.72 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.69
Log Po/w (XLOGP3) : 1.51
Log Po/w (WLOGP) : 3.33
Log Po/w (MLOGP) : 2.15
Log Po/w (SILICOS-IT) : 2.83
Consensus Log Po/w : 2.5

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.13
Solubility : 0.259 mg/ml ; 0.000741 mol/l
Class : Soluble
Log S (Ali) : -2.73
Solubility : 0.652 mg/ml ; 0.00187 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.44
Solubility : 0.00127 mg/ml ; 0.00000363 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.61
Signal Word: Warning Class: N/A
Precautionary Statements: P261-P305+P351+P338 UN#: N/A
Hazard Statements: H302-H315-H319-H335 Packing Group: N/A
GHS Pictogram:

Related View all