1-[2-[5-[(3-Methyl-3-oxetanyl)methoxy]-1-benzimidazolyl]-8-quinolyl]-4-piperidinamine

Introduction

CAS No. :	670220-88-9	MDL No. :	MFCD21609260
Formula :	C26H29N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DYNHJHQFHQTFTP-UHFFFAOYSA-N
M.W :	443.54	Pubchem ID :	10366136
Synonyms :	CP-868596;CP 868,596;ARO 002	Chemical Name :	1-[2-[5-[(3-Methyl-3-oxetanyl)methoxy]-1-benzimidazolyl]-8-quinolyl]-4-piperidinamine

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.38
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	132.96
TPSA :	78.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.49
Log Po/w (XLOGP3) :	3.69
Log Po/w (WLOGP) :	3.54
Log Po/w (MLOGP) :	2.65
Log Po/w (SILICOS-IT) :	3.21
Consensus Log Po/w :	3.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.01
Solubility :	0.00433 mg/ml ; 0.00000976 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.03
Solubility :	0.00416 mg/ml ; 0.00000939 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.01
Solubility :	0.0000429 mg/ml ; 0.0000000968 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.92

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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