7-Fluoro-2,3,4,5-tetrahydro-1H-benzo[c]azepine hydrochloride

Introduction

CAS No. :	2097938-75-3	MDL No. :	MFCD30749340
Formula :	C10H13ClFN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MBWINHIEUHRJPR-UHFFFAOYSA-N
M.W :	201.67	Pubchem ID :	129896886
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.51
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.58
Log Po/w (WLOGP) :	2.55
Log Po/w (MLOGP) :	2.8
Log Po/w (SILICOS-IT) :	3.09
Consensus Log Po/w :	2.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.06
Solubility :	0.177 mg/ml ; 0.000876 mol/l
Class :	Soluble
Log S (Ali) :	-2.48
Solubility :	0.666 mg/ml ; 0.0033 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.83
Solubility :	0.03 mg/ml ; 0.000149 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

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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