1303889-76-0 1-Benzofuran-2-yl(pyridin-3-yl)methanamine 2hcl

Introduction

CAS No. :	1303889-76-0	MDL No. :	MFCD18089486
Formula :	C14H14Cl2N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OUKXGAAMJOMUQC-UHFFFAOYSA-N
M.W :	297.18	Pubchem ID :	50988397
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.07
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	80.1
TPSA :	52.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.45
Log Po/w (WLOGP) :	4.16
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	2.74
Consensus Log Po/w :	2.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.31
Solubility :	0.0146 mg/ml ; 0.0000492 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.22
Solubility :	0.0177 mg/ml ; 0.0000597 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.13
Solubility :	0.00221 mg/ml ; 0.00000745 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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