2,3,4,5-Tetrahydro-1H-benzo[c]azepine hydrochloride

Introduction

CAS No. :	17724-36-6	MDL No. :	MFCD12198423
Formula :	C10H14ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BFCKHRQBCQWCLU-UHFFFAOYSA-N
M.W :	183.68	Pubchem ID :	17848794
Synonyms :		Chemical Name :	2,3,4,5-Tetrahydro-1H-benzo[c]azepine hydrochloride

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.56
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) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.48
Log Po/w (WLOGP) :	1.99
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	1.92

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.225 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (Ali) :	-2.38
Solubility :	0.77 mg/ml ; 0.00419 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.54
Solubility :	0.0535 mg/ml ; 0.000291 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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