2135600-87-0 (5-Fluoro-2,3-dihydrobenzofuran-4-yl)methanamine hydrochloride

Introduction

CAS No. :	2135600-87-0	MDL No. :	MFCD31714982
Formula :	C9H11ClFNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IERSJPXCQAWYIB-UHFFFAOYSA-N
M.W :	203.64	Pubchem ID :	131964395
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.38
TPSA :	35.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	1.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	0.735 mg/ml ; 0.00361 mol/l
Class :	Soluble
Log S (Ali) :	-2.05
Solubility :	1.84 mg/ml ; 0.00901 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.201 mg/ml ; 0.000986 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H312-H315-H319	Packing Group:
GHS Pictogram:

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