3-(1-Benzylpiperidin-4-yl)-3H-imidazo[4,5-b]pyridine

Introduction

CAS No. :	301220-34-8	MDL No. :	MFCD28977483
Formula :	C18H20N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PPCBCJLLOQPIRW-UHFFFAOYSA-N
M.W :	292.38	Pubchem ID :	20955395
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	92.01
TPSA :	33.95 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.96
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	2.74
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	2.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.65
Solubility :	0.0649 mg/ml ; 0.000222 mol/l
Class :	Soluble
Log S (Ali) :	-3.06
Solubility :	0.257 mg/ml ; 0.00088 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.12
Solubility :	0.00221 mg/ml ; 0.00000757 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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