Benzofuran-5-amine

Introduction

CAS No. :	58546-89-7	MDL No. :	MFCD04125391
Formula :	C8H7NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GMOLCSICTCPZCU-UHFFFAOYSA-N
M.W :	133.15	Pubchem ID :	1477152
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.62
TPSA :	39.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	1.64
Log Po/w (WLOGP) :	2.02
Log Po/w (MLOGP) :	0.91
Log Po/w (SILICOS-IT) :	1.73
Consensus Log Po/w :	1.57

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.36
Solubility :	0.575 mg/ml ; 0.00432 mol/l
Class :	Soluble
Log S (Ali) :	-2.08
Solubility :	1.12 mg/ml ; 0.00841 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.89
Solubility :	0.17 mg/ml ; 0.00128 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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