2,3,4,5-Tetrahydro-1H-1,5-methanobenzo[d]azepine hydrochloride

Introduction

CAS No. :	230615-52-8	MDL No. :	MFCD11042279
Formula :	C11H14ClN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WWJDLIUDQHFAGC-UHFFFAOYSA-N
M.W :	195.69	Pubchem ID :	10198057
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.25
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) :	-5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	2.56
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.28 mg/ml ; 0.00143 mol/l
Class :	Soluble
Log S (Ali) :	-2.19
Solubility :	1.26 mg/ml ; 0.00645 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.36
Solubility :	0.0862 mg/ml ; 0.000441 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.47

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

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