7-Methyl-2,3,4,5-tetrahydro-1H-benzo[b]azepin-5-amine dihydrochloride

Introduction

CAS No. :	1416354-44-3	MDL No. :	MFCD23135253
Formula :	C11H18Cl2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WYGJNKWTADLARI-UHFFFAOYSA-N
M.W :	249.18	Pubchem ID :	70700295
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	72.75
TPSA :	38.05 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 :	Yes
Log Kp (skin permeation) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.25
Log Po/w (WLOGP) :	2.91
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.73
Solubility :	0.0466 mg/ml ; 0.000187 mol/l
Class :	Soluble
Log S (Ali) :	-3.72
Solubility :	0.0472 mg/ml ; 0.000189 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.35
Solubility :	0.111 mg/ml ; 0.000444 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.59

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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