5-(Benzyloxy)-1H-pyrrolo[2,3-c]pyridine

Introduction

CAS No. :	17288-54-9	MDL No. :	MFCD09038914
Formula :	C14H12N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GKJXHZKWAPDZIF-UHFFFAOYSA-N
M.W :	224.26	Pubchem ID :	46856458
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.07
TPSA :	37.91 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) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	2.78
Log Po/w (WLOGP) :	2.99
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	3.43
Consensus Log Po/w :	2.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.44
Solubility :	0.082 mg/ml ; 0.000366 mol/l
Class :	Soluble
Log S (Ali) :	-3.23
Solubility :	0.131 mg/ml ; 0.000586 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.58
Solubility :	0.00059 mg/ml ; 0.00000263 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

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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