1-(2-Chloroethyl)azepane hydrochloride

Introduction

CAS No. :	26487-67-2	MDL No. :	MFCD00012842
Formula :	C8H17Cl2N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZQDSOUPBYJIPNM-UHFFFAOYSA-N
M.W :	198.13	Pubchem ID :	24188283
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.03
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.39
Log Po/w (WLOGP) :	2.52
Log Po/w (MLOGP) :	2.45
Log Po/w (SILICOS-IT) :	2.46
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.07
Solubility :	0.168 mg/ml ; 0.000847 mol/l
Class :	Soluble
Log S (Ali) :	-3.14
Solubility :	0.145 mg/ml ; 0.000729 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.3
Solubility :	0.998 mg/ml ; 0.00504 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P302+P352-P304+P340-P305+P351+P338-P312	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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