3-(3-(4-(1-Aminocyclobutyl)phenyl)-5-phenyl-3H-imidazo[4,5-b]pyridin-2-yl)pyridin-2-amine hydrochlor

Introduction

CAS No. :	1313883-00-9	MDL No. :
Formula :	C27H25ClN6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DRHSWSSVIKDJME-UHFFFAOYSA-N
M.W :	468.98	Pubchem ID :	67305743
Synonyms :		Chemical Name :	3-(3-(4-(1-Aminocyclobutyl)phenyl)-5-phenyl-3H-imidazo[4,5-b]pyridin-2-yl)pyridin-2-amine hydrochloride

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	27
Fraction Csp3 :	0.15
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	138.76
TPSA :	95.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.63
Log Po/w (WLOGP) :	5.77
Log Po/w (MLOGP) :	3.74
Log Po/w (SILICOS-IT) :	4.09
Consensus Log Po/w :	3.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.99
Solubility :	0.000482 mg/ml ; 0.00000103 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.36
Solubility :	0.000203 mg/ml ; 0.000000432 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.16
Solubility :	0.000000321 mg/ml ; 0.0000000007 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.55

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:

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