2-(4-(Benzo[d][1,3]dioxol-5-yl)-2-(tert-butyl)-1H-imidazol-5-yl)-6-methylpyridine

Introduction

CAS No. :	694433-59-5	MDL No. :	MFCD11045901
Formula :	C20H21N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WGZOTBUYUFBEPZ-UHFFFAOYSA-N
M.W :	335.40	Pubchem ID :	9858940
Synonyms :		Chemical Name :	2-(4-(Benzo[d][1,3]dioxol-5-yl)-2-(tert-butyl)-1H-imidazol-5-yl)-6-methylpyridine

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	97.55
TPSA :	60.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.1
Log Po/w (XLOGP3) :	4.27
Log Po/w (WLOGP) :	4.47
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	5.16
Consensus Log Po/w :	3.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.91
Solubility :	0.00408 mg/ml ; 0.0000122 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.24
Solubility :	0.00192 mg/ml ; 0.00000572 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.22
Solubility :	0.0000203 mg/ml ; 0.0000000607 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.4

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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