Rel-(1r,4r)-4-(4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)-1H-imidazol-1-yl)cyclohexan-1-ol

Introduction

CAS No. :	193551-21-2	MDL No. :	MFCD03792786
Formula :	C20H21FN4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZQUSFAUAYSEREK-UHFFFAOYSA-N
M.W :	368.40	Pubchem ID :	5166
Synonyms :		Chemical Name :	Rel-(1r,4r)-4-(4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)-1H-imidazol-1-yl)cyclohexan-1-ol

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.35
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	99.48
TPSA :	73.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.08
Log Po/w (XLOGP3) :	2.61
Log Po/w (WLOGP) :	4.05
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	3.06
Consensus Log Po/w :	2.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.97
Solubility :	0.0394 mg/ml ; 0.000107 mol/l
Class :	Soluble
Log S (Ali) :	-3.79
Solubility :	0.0592 mg/ml ; 0.000161 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.68
Solubility :	0.000761 mg/ml ; 0.00000207 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.99

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 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine