3-(4-(2-Butyl-1-(4-(4-chlorophenoxy)phenyl)-1H-imidazol-4-yl)phenoxy)-N,N-diethylpropan-1-amine

Introduction

CAS No. :	603148-36-3	MDL No. :	MFCD11977600
Formula :	C32H38ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KJNNWYBAOPXVJY-UHFFFAOYSA-N
M.W :	532.12	Pubchem ID :	11180124
Synonyms :	TTP488;PF-04494700	Chemical Name :	3-(4-(2-Butyl-1-(4-(4-chlorophenoxy)phenyl)-1H-imidazol-4-yl)phenoxy)-N,N-diethylpropan-1-amine

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.34
Num. rotatable bonds :	14
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	158.14
TPSA :	39.52 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	6.37
Log Po/w (XLOGP3) :	8.32
Log Po/w (WLOGP) :	8.44
Log Po/w (MLOGP) :	4.87
Log Po/w (SILICOS-IT) :	7.65
Consensus Log Po/w :	7.13

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-7.9
Solubility :	0.00000663 mg/ml ; 0.0000000125 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.01
Solubility :	0.000000514 mg/ml ; 0.000000001 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.58
Solubility :	0.0000000014 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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